7109278 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 16 16 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 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 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 20 21 21 22 22 23 23 24 24 24 25 26 28 28 28 15 17 19 18 20 27 28 27 17 19 37 18 38 39 19 20 40 11 12 29 30 13 31 32 14 33 34 15 16 15 35 36 17 18 21 22 23 25 41 26 42 25 26 27 43 44 45 46 47 1 1 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 2 1 1 1 1 2 1 1 2 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 4.6783 6.2619 5.9674 7.7619 12.7619 12.7619 6.2619 4.3211 7.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 8.2619 9.2619 9.7619 9.7619 11.2619 10.7619 10.7619 12.2619 13.7619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 4.5137 3.7144 8.0719 9.4519 9.4519 11.0719 11.0719 13.7619 14.3819 13.7619 -1.0501 -1.9774 1.7161 -2.8435 -2.8435 -1.1114 -0.2454 2.2542 -1.1114 0.2546 0.7546 -0.7454 0.2546 -1.2454 -0.7454 0.5593 -0.2454 1.5098 -1.1114 -1.9774 -1.9774 -2.8435 -1.1114 -1.9774 -2.8435 -1.1114 -1.9774 -2.8435 0.8372 0.1469 1.2296 1.2296 -0.6377 -1.328 -1.7204 -1.7204 0.2915 2.8435 2.1263 -0.5745 -3.3804 -0.5745 -3.3804 -0.5745 -3.4635 -2.8435 -2.2235 8 8 8 8 8 8 8 8 8 8 8 1 1 13 13 16 21 21 22 23 24 24 15 17 15 16 17 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07B380060000000000000000000000000012000000030600000000000004801C000001E04100000000C0081D802338982C004088C0221D25800830080650819088811004CC888263AE0F5998431886CC10368E9E798C8F08EC0000000000000008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamothioylcarbamoyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(3-aminocarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylcarbamoyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)thiocarbamoylcarbamoyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N3O4S2/c1-26-18(25)11-8-6-10(7-9-11)16(24)21-19(27)22-17-14(15(20)23)12-4-2-3-5-13(12)28-17/h6-9H,2-5H2,1H3,(H2,20,23)(H2,21,22,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTZXLUDWBXHPLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.08169844 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.08169844 28 0 0 0 0 0 0 0 1 -1