53377397 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 48 16 16 8 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 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 24 24 25 25 26 26 27 28 28 28 13 18 20 10 14 19 40 19 23 28 21 18 20 39 20 21 41 11 15 16 12 29 30 13 17 14 31 32 33 34 35 36 37 38 18 19 22 23 24 25 26 42 27 43 27 44 45 46 47 48 1 1 2 1 1 1 1 2 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 1 1 2 2 1 1 1 1 2 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 48 5.6783 7.2619 3 5.3211 6.9674 10.2619 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 11.7619 11.7619 12.2619 10.7619 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 12.0719 12.0719 12.8819 10.2249 11.0719 11.2988 -0.1841 -1.1114 0.1206 3.1202 2.5821 -2.8435 -1.9774 0.6206 -0.2454 1.1206 1.6206 1.1206 0.1206 -0.3794 1.1206 1.9866 1.4254 0.6206 2.3759 -0.2454 -1.1114 -1.1114 -1.9774 -0.2454 -1.9774 -0.2454 -1.1114 -3.7095 2.0956 2.0956 -0.8543 -0.8543 1.7406 1.1206 0.5006 2.2966 2.5236 1.6766 1.1576 3.7095 0.2915 0.2915 -2.5144 0.2915 -1.1114 -4.0195 -4.2464 -3.3995 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 17 22 22 23 24 25 26 13 18 13 17 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 629 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338F82C006088C0221D25800830880652819088811064CC88C263EE4B59B8671E86EE11368F9E798FC3ECE80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-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 2-[[[[(2-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]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 2021.05.07 2-[(2-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-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 2-[(2-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-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 2-[(2-methoxyphenyl)carbonylcarbamothioylamino]-5,5-dimethyl-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-(o-anisoylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O5S2/c1-19(2)8-11-13(9-26-19)28-16(14(11)17(23)24)21-18(27)20-15(22)10-6-4-5-7-12(10)25-3/h4-7H,8-9H2,1-3H3,(H,23,24)(H2,20,21,22,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LCPIQKLJYLGDJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.08136409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.08136409 28 0 0 0 0 0 0 0 1 -1