646158 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 16 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 19 20 21 21 22 23 23 23 24 24 25 26 26 27 19 25 14 18 13 18 8 13 37 16 17 23 22 27 9 10 28 11 29 30 12 31 32 12 33 34 35 36 14 15 38 21 22 18 20 19 24 20 39 26 40 41 42 43 44 25 45 46 27 47 48 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 14 2 13 15 38 3 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 10.1875 6.2024 5.2024 6.2024 3.7024 8.2902 4.7024 3.2024 3.6092 2.2079 2.866 2 4.7024 5.2024 4.7024 7.7024 9.2413 6.7024 9.2413 8.2902 3.7024 5.2024 7.9812 10.1875 10.7711 3.2024 3.7024 3.8216 4.1461 3.9736 1.5913 2.2079 3.3268 2.5016 1.7478 1.4103 3.3924 5.5124 8.0986 3.3924 5.8224 8.5709 7.7896 7.3916 10.3801 11.3911 2.5824 3.3924 -0.297 -0.3583 1.3737 1.3737 0.5077 1.3167 -2.9564 1.3737 2.2873 1.4782 2.9564 2.4564 0.5077 -0.3583 -1.2244 0.5077 1.0077 0.5077 0.0077 -0.3013 -1.2244 -2.0904 2.2678 1.3124 0.5077 -2.0904 -2.9564 1.4062 1.9773 2.7889 1.4135 0.8583 3.3713 3.458 3.0228 2.2648 -0.0292 -0.8953 -0.891 -0.6874 -2.0904 2.4594 2.8574 2.0762 1.9018 0.5077 -2.0904 -3.4933 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 14 15 15 16 17 17 19 21 24 26 19 25 16 17 22 27 13 21 22 20 19 24 20 26 25 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 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 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 00000371E07B30004000000000000000000000000001E24400002C000000000016000001FE00001E04100000000C3CE5DE06BEC9B3CC1408AC0335F75C0683A0A0370A3048D8BDF86CD80A26F2E0B5BD87310C66D601F8E9879CD9239E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [2-(cyclopentylamino)-2-oxo-1-(3-pyridinyl)ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(cyclopentylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methylthieno[3,2-b]pyrrole-5-carboxylic acid [2-(cyclopentylamino)-2-keto-1-(3-pyridyl)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N3O3S/c1-23-15-8-10-27-17(15)11-16(23)20(25)26-18(13-5-4-9-21-12-13)19(24)22-14-6-2-3-7-14/h4-5,8-12,14,18H,2-3,6-7H2,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IAPDTBGWRYTTBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=C1C(=O)OC(C3=CN=CC=C3)C(=O)NC4CCCC4)SC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=C1C(=O)OC(C3=CN=CC=C3)C(=O)NC4CCCC4)SC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13036271 27 1 0 1 0 0 0 0 1 -1