1130125 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 16 16 8 8 8 7 7 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 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 19 19 20 20 21 21 22 22 23 23 24 13 15 17 16 34 16 18 15 17 33 17 18 35 9 10 25 26 11 27 28 12 29 30 13 14 13 31 32 15 16 19 20 21 22 36 23 37 24 38 24 39 40 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 2 1 1 1 2 1 2 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 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 8.2619 9.2619 9.7619 9.7619 10.7619 10.7619 11.2619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 4.5137 8.0719 9.4519 9.4519 11.0719 11.0719 11.8819 -1.0501 -1.9774 2.2542 1.7161 -2.8435 -0.2454 -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 -2.8435 -1.1114 -1.9774 0.8372 0.1469 1.2296 1.2296 -0.6377 -1.328 -1.7204 -1.7204 0.2915 2.8435 -0.5745 -3.3804 -0.5745 -3.3804 -0.5745 -1.9774 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 14 19 19 20 21 22 23 13 15 13 14 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 508 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100800000C0081D800318982C002088C0221D25800830080650819088811004CC888263AE095918471886EC10368D9E798C8E08E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzamido(sulfanylidene)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O3S2/c20-14(10-6-2-1-3-7-10)18-17(23)19-15-13(16(21)22)11-8-4-5-9-12(11)24-15/h1-3,6-7H,4-5,8-9H2,(H,21,22)(H2,18,19,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AKKSUUAPTQRECG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.06023472 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.06023472 24 0 0 0 0 0 0 0 1 -1