53313068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 16 9 9 9 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 24 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 31 32 33 34 34 35 35 36 37 38 38 38 39 33 36 39 39 39 23 31 21 22 23 37 40 67 40 14 17 19 21 22 25 15 18 23 16 21 41 17 22 42 24 43 20 44 45 20 46 47 48 49 26 27 28 50 51 29 52 30 53 54 55 56 32 57 32 58 59 60 61 33 34 35 62 36 37 63 38 64 65 66 40 1 1 1 1 1 1 1 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 14 12 18 15 23 2 1 15 14 16 21 41 1 1 16 15 17 22 42 1 1 17 12 16 24 43 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 12.8588 0 0.366 1.366 8.3032 6.6154 7.7002 7.2851 11.4928 2.5981 1.732 9.8167 6.8982 9.0077 8.1987 8.5077 9.5077 9.3173 10.6194 10.3114 7.2046 7.702 8.1987 10.0955 5.9472 11.09 9.6887 5.7393 11.6778 10.2765 7.4942 11.271 11.8588 11.5498 12.3588 13.1678 12.3588 13.2249 0.866 1.732 7.935 8.7693 9.2262 8.7111 9.383 11.1854 10.9305 10.2468 10.9178 5.3275 5.8609 11.3422 9.0721 6.3457 5.6104 5.1328 12.2944 10.0243 7.1298 6.9926 7.8586 10.9602 13.7575 13.5349 13.7618 12.9149 3.135 7.4466 4.6942 6.0602 4.3282 1.0894 2.454 5.7927 2.4906 10.4854 5.1942 6.6942 3.2595 4.2077 2.6717 3.2595 4.2105 4.2105 1.7271 2.6731 1.7279 3.262 4.7927 2.0839 5.0195 4.5168 4.915 5.9331 5.4949 5.724 6.7421 0.5016 6.6376 7.4466 8.3976 8.9854 8.3976 9.9854 10.4854 5.1942 5.6942 2.4514 5.0193 4.763 1.5969 1.1106 2.4201 3.2094 1.1113 1.5988 4.4951 3.9028 4.3486 5.9979 5.6238 6.1014 5.366 5.6592 7.3085 1.0032 0.1372 0 8.5892 8.5892 9.9485 10.7954 11.0224 5.5042 8 8 6 5 5 5 8 8 8 8 8 8 8 8 8 1 1 14 15 16 17 24 24 26 27 29 30 33 34 35 33 36 23 41 42 24 26 27 29 30 32 32 34 35 36 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 939 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980400000000000000000000000000162C58900300000000000162C0001C000001F04000800000DACC5D816B209830006088C02A1D218008300802408104888198804C80A203AA0D531852108648620B88987BFDFE39EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thienyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thiophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>a</I><I>S</I>,4<I>S</I>,8<I>a</I><I>S</I>,8<I>b</I><I>R</I>)-4-[4-(4-acetylthiophen-2-yl)phenyl]-2-ethyl-1,3-dioxo-3<I>a</I>,4,6,7,8,8<I>b</I>-hexahydropyrrolo[3,4-a]pyrrolizine-8<I>a</I>-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylthiophen-2-yl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3aS,4S,8aS,8bR)-4-[4-(4-ethanoylthiophen-2-yl)phenyl]-2-ethyl-1,3-bis(oxidanylidene)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thienyl)phenyl]-2-ethyl-1,3-diketo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N2O5S.C2HF3O2/c1-4-26-22(29)19-20(23(26)30)25(24(31)32-3)10-5-11-27(25)21(19)16-8-6-15(7-9-16)18-12-17(13-33-18)14(2)28;3-2(4,5)1(6)7/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QHAVUNVTOHRVNJ-MNRJGUIWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.14910686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H27F3N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C2C(C1=O)C3(CCCN3C2C4=CC=C(C=C4)C5=CC(=CS5)C(=O)C)C(=O)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(CCCN3[C@@H]2C4=CC=C(C=C4)C5=CC(=CS5)C(=O)C)C(=O)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.14910686 40 4 4 0 0 0 0 0 2 -1