53377395 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 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 12 17 19 9 13 18 39 18 20 17 19 38 19 20 40 10 14 15 11 28 29 12 16 13 30 31 32 33 34 35 36 37 17 18 21 22 23 25 41 26 42 25 26 27 43 44 45 46 47 1 1 2 1 1 1 1 2 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 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 5.6783 7.2619 3 5.3211 6.9674 8.7619 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 10.2619 10.7619 10.7619 12.2619 11.7619 11.7619 13.2619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 5.5137 9.0719 10.4519 10.4519 12.0719 12.0719 13.2619 13.8819 13.2619 -1.0501 -1.9774 -0.7454 2.2542 1.7161 -2.8435 -0.2454 -1.1114 0.2546 0.7546 0.2546 -0.7454 -1.2454 0.2546 1.1206 0.5593 -0.2454 1.5098 -1.1114 -1.9774 -1.9774 -2.8435 -1.1114 -1.9774 -2.8435 -1.1114 -1.9774 1.2296 1.2296 -1.7204 -1.7204 0.8746 0.2546 -0.3654 1.4306 1.6576 0.8106 0.2915 2.8435 -0.5745 -3.3804 -0.5745 -3.3804 -0.5745 -2.5974 -1.9774 -1.3574 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 16 21 21 22 23 24 24 12 17 12 16 17 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 605 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 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798FC1ECEC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[[[[(4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(4-methylphenyl)carbonylcarbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-(p-toluoylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O4S2/c1-10-4-6-11(7-5-10)15(22)20-18(26)21-16-14(17(23)24)12-8-19(2,3)25-9-13(12)27-16/h4-7H,8-9H2,1-3H3,(H,23,24)(H2,20,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMXGAPSVYBRNKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.08644947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)COC(C3)(C)C)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 2021.05.07 404.08644947 27 0 0 0 0 0 0 0 1 -1