24892673 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 16 8 8 8 8 8 8 7 7 7 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 2 2 2 2 3 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 21 21 21 21 22 22 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 15 18 7 8 22 24 19 25 19 20 23 14 16 19 18 23 38 20 43 44 13 15 17 14 32 33 34 35 16 36 37 18 20 22 23 39 40 41 42 26 27 30 45 46 28 47 29 48 31 49 31 50 51 52 53 54 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 8.1424 12.726 3.732 4.5981 9.4315 9.726 12.726 12.726 5.4641 9.726 7.7852 7.1962 6.3301 5.4641 7.1962 6.3301 8.1424 8.726 4.5981 8.453 11.226 11.726 10.226 13.726 2.866 14.226 14.226 15.226 15.226 2 15.726 6.7287 5.9316 5.252 4.8535 5.9316 6.7287 10.036 11.8086 11.1183 11.1434 11.8336 7.9778 7.1785 2.4675 3.2646 13.916 13.916 15.536 15.536 2.31 1.4631 1.69 16.346 -0.9831 -1.9105 -0.6784 -2.1784 1.7831 -1.9105 -2.9105 -0.9105 -0.6784 -0.1784 2.3211 0.3216 0.8216 0.3216 -0.6784 -1.1784 0.6263 -0.1784 -1.1784 1.5768 -1.0444 -1.9105 -1.0444 -1.9105 -1.1784 -2.7765 -1.0444 -2.7765 -1.0444 -0.6784 -1.9105 1.2965 1.2965 0.9042 0.2139 -1.6534 -1.6534 0.3585 -0.8324 -0.4339 -2.1225 -2.521 2.9105 2.1933 -1.6534 -1.6534 -3.3134 -0.5075 -3.3134 -0.5075 -0.1415 -0.3684 -1.2154 -1.9105 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 17 24 24 26 27 28 29 15 18 15 17 18 26 27 28 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 778 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001200000003C400000000000005801C000001E04100000000C00E5D806B28983C0040A8C0221525870C300806508190888190844C808203AE0D5918C2188609600E8C9471801000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-(benzenesulfonyl)-1-oxopropyl]amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridine-6-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-aminocarbonyl-2-[3-(phenylsulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-besylpropanoylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N3O6S2/c1-2-29-20(26)23-10-8-14-15(12-23)30-19(17(14)18(21)25)22-16(24)9-11-31(27,28)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H2,21,25)(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWNJHDDFUZDFRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.10282781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)CCS(=O)(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)CCS(=O)(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 173 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.10282781 31 0 0 0 0 0 0 0 1 -1