25418914 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 16 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 22 22 22 23 23 24 24 25 25 25 26 27 28 28 28 12 17 8 13 18 20 18 19 17 19 41 19 21 44 9 10 29 11 30 31 15 16 32 12 14 13 33 34 17 18 35 36 37 38 39 40 22 42 43 23 24 45 46 47 26 48 27 49 26 27 28 50 51 52 53 54 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 2 9 10 29 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 6.4103 3.732 6.0531 7.6995 7.9939 7.9939 9.4939 3.732 4.5981 2.866 5.4641 5.4641 4.5981 6.4103 2 2.866 6.9939 6.721 8.4939 6.3638 9.9939 5.696 9.4939 10.9939 10.9939 9.9939 11.4939 11.4939 3.732 4.9966 4.1996 2.866 4.1996 4.9966 1.69 1.4631 2.31 3.486 2.866 2.246 8.3039 6.9107 6.7464 9.8039 6.1574 5.2819 5.2345 8.8739 11.3039 9.6839 12.1139 10.957 11.8039 12.0309 -0.7369 -0.4321 2.5674 2.0294 -1.6642 0.0679 -0.7982 0.5679 1.0679 1.0679 0.5679 -0.4321 -0.9321 0.8726 0.5679 2.0679 0.0679 1.8231 -0.7982 3.518 -1.6642 4.2622 -2.5302 -1.6642 -3.3962 -3.3962 -2.5302 -4.2622 1.1879 1.5428 1.5428 0.4479 -1.4071 -1.4071 1.1048 0.2579 0.0309 2.0679 2.6879 2.0679 0.6048 3.2259 4.0059 -0.2612 4.6763 4.7237 3.8482 -2.5302 -1.1272 -3.9332 -2.5302 -4.5723 -4.7992 -3.9522 8 8 6 8 8 8 8 8 8 8 8 8 1 1 8 11 11 14 21 21 23 24 25 25 12 17 10 12 14 17 23 24 26 27 26 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B380040000000000000000000000000012000000034400000000000004801C000001E04100000000D1CA1D80233C982C004088C0224D25800830080650A19088811006CC888263AE0B5998631886ED40368E96798FC6ECE88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5S)-5-isopropyl-2-(p-tolylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-2-[[(4-methylanilino)-oxomethyl]amino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5<I>S</I>)-2-[(4-methylphenyl)carbamoylamino]-5-propan-2-yl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5S)-2-[(4-methylphenyl)carbamoylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5S)-2-[(4-methylphenyl)carbamoylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-isopropyl-2-(p-tolylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N2O4S/c1-5-26-20(24)18-15-10-16(12(2)3)27-11-17(15)28-19(18)23-21(25)22-14-8-6-13(4)7-9-14/h6-9,12,16H,5,10-11H2,1-4H3,(H2,22,23,25)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YGGUYNSNLAROIY-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16132849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=O)NC3=CC=C(C=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1C[C@H](OC2)C(C)C)NC(=O)NC3=CC=C(C=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16132849 28 1 1 0 0 0 0 0 1 -1