22776700 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 16 16 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 19 19 19 21 21 21 22 22 22 23 24 25 25 25 26 27 27 27 28 28 28 13 15 17 16 18 16 20 15 17 37 17 20 40 9 10 29 30 11 31 32 12 33 34 13 14 13 35 36 15 16 25 38 39 20 23 24 24 26 27 23 26 28 41 42 43 44 45 46 47 48 49 50 51 52 1 1 2 1 1 2 2 1 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 2 1 2 1 1 1 2 1 1 1 1 1 1 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 4.6783 6.2619 4.3211 5.9674 7.7619 6.2619 7.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 4.6318 9.2619 8.2619 10.7619 10.7619 9.7619 9.7619 3.9639 11.2619 11.2619 11.2619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 5.1787 5.0143 8.0719 9.4519 9.4519 4.4254 3.5498 3.5024 11.8819 11.7988 11.5719 10.7249 10.7249 11.5719 11.7988 -1.1699 -2.0972 2.1344 1.5963 -2.9632 -0.3651 -1.2312 0.1349 0.6349 -0.8651 0.1349 -1.3651 -0.8651 0.4396 -0.3651 1.3901 -1.2312 3.0849 -2.0972 -2.0972 -1.2312 -2.9632 -2.9632 -1.2312 3.8292 -2.0972 -0.3651 -3.8292 0.7175 0.0272 1.1098 1.1098 -0.7575 -1.4478 -1.8401 -1.8401 0.1718 2.7929 3.5728 -0.6942 -3.5002 -0.6942 4.2433 4.2907 3.4152 -2.0972 -0.6751 0.1718 -0.0551 -4.1392 -4.3662 -3.5192 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 14 19 19 21 21 22 22 13 15 13 14 15 23 24 24 26 23 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100000000C00A1D802338982C004088C0221D25800830080650819008811004CC888263AE0B5998631886EC10368E9E798C8E08E80000200000000000000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[[(3,5-dimethylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(3,5-dimethylphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3,5-dimethylbenzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24N2O3S2/c1-4-26-20(25)17-15-7-5-6-8-16(15)28-19(17)23-21(27)22-18(24)14-10-12(2)9-13(3)11-14/h9-11H,4-8H2,1-3H3,(H2,22,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEOGKHZZYZVXLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.12283498 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=CC(=C3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=CC(=C3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.12283498 28 0 0 0 0 0 0 0 1 -1