1280844 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 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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 19 19 20 20 21 21 22 22 23 23 24 11 16 18 8 12 17 36 17 16 18 35 18 19 37 9 13 14 10 25 26 11 15 12 27 28 29 30 31 32 33 34 16 17 20 21 22 38 23 39 24 40 24 41 42 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 41 42 5.6783 7.2619 3 5.3211 6.9674 7.2619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 9.2619 8.7619 10.2619 9.2619 10.7619 10.2619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 5.5137 9.0719 8.1419 10.5719 8.9519 11.3819 10.5719 -0.6171 -1.5444 -0.3124 2.6872 2.1491 0.1876 -0.6784 0.6876 1.1876 0.6876 -0.3124 -0.8124 0.6876 1.5536 0.9923 0.1876 1.9429 -0.6784 -1.5444 -2.4105 -1.5444 -3.2765 -2.4105 -3.2765 1.6626 1.6626 -1.2873 -1.2873 1.3076 0.6876 0.0676 1.8636 2.0906 1.2436 0.7245 3.2765 -0.1415 -2.4105 -1.0075 -3.8134 -2.4105 -3.8134 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 15 19 19 20 21 22 23 11 16 11 15 16 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 2021.10.14 494 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 00000371E07B300060000000000000000000000000012000000034400000000000004801C000001E04100800000C4CA1D80233C982C006088C0224D24800830080650A19088811006CC888263AE0B5998671886ED00368F967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,5-dimethyl-2-(phenylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[anilino(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,5-dimethyl-2-(phenylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,5-dimethyl-2-(phenylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,5-dimethyl-2-(phenylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,5-dimethyl-2-(phenylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18N2O3S2/c1-17(2)8-11-12(9-22-17)24-14(13(11)15(20)21)19-16(23)18-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,20,21)(H2,18,19,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LEQCXQMANHJLGJ-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 2021.10.14 362.07588479 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.07588479 24 0 0 0 0 0 0 0 1 -1