46916266 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 16 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 18 19 19 20 20 21 21 22 22 23 23 24 11 15 17 12 14 16 33 16 18 15 17 31 17 18 32 10 11 13 12 25 26 14 27 28 15 16 29 30 19 20 21 22 34 23 35 24 36 24 37 38 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 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 4.6783 6.2619 2 4.3211 5.9674 7.7619 6.2619 7.7619 3.732 2.866 3.732 2 4.6783 2.866 5.2619 4.9889 6.7619 8.2619 9.2619 9.7619 9.7619 10.7619 10.7619 11.2619 3.2646 2.4675 1.788 1.3894 2.4675 3.2646 6.5719 8.0719 4.5137 9.4519 9.4519 11.0719 11.0719 11.8819 -1.0501 -1.9774 -0.7454 2.2542 1.7161 -2.8435 -0.2454 -1.1114 0.2546 0.7546 -0.7454 0.2546 0.5593 -1.2454 -0.2454 1.5098 -1.1114 -1.9774 -1.9774 -2.8435 -1.1114 -2.8435 -1.1114 -1.9774 1.2296 1.2296 0.8372 0.1469 -1.7204 -1.7204 0.2915 -0.5745 2.8435 -3.3804 -0.5745 -3.3804 -0.5745 -1.9774 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 13 19 19 20 21 22 23 11 15 11 13 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C00A1D802318982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798BC0A8E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[benzamido(sulfanylidene)methyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzoylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14N2O4S2/c19-13(9-4-2-1-3-5-9)17-16(23)18-14-12(15(20)21)10-6-7-22-8-11(10)24-14/h1-5H,6-8H2,(H,20,21)(H2,17,18,19,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHWYZDOSPXBVBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.03949928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC2=C1C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC2=C1C(=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 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.03949928 24 0 0 0 0 0 0 0 1 -1