53301933 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 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 23 24 24 25 25 26 26 27 13 18 20 10 14 19 39 19 21 18 20 38 20 21 40 11 15 16 12 28 29 13 17 14 30 31 32 33 34 35 36 37 18 19 22 23 24 25 41 26 42 27 43 27 44 1 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 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 13.2619 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 11.7619 11.7619 12.2619 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 -1.9774 -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 -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 8 8 8 8 8 8 8 8 8 8 8 2 2 12 12 17 22 22 23 24 25 26 13 18 13 17 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B380060100000000000000000000000012000000034400000000000004801C000001E0450080001AC44A1D802338982C006088C0221D2580083008065081D088811004CE888263AE0B5998671886EC10368FBF798FC1ECE82000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-bromobenzoyl)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 2021.10.14 2-[[[[(4-bromophenyl)-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 2021.10.14 2-[(4-bromobenzoyl)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 2021.10.14 2-[(4-bromobenzoyl)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 2021.10.14 2-[(4-bromophenyl)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 2021.10.14 2-[(4-bromobenzoyl)thiocarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17BrN2O4S2/c1-18(2)7-11-12(8-25-18)27-15(13(11)16(23)24)21-17(26)20-14(22)9-3-5-10(19)6-4-9/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,20,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OMEPRGYJHMWZNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.98131 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17BrN2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=C(C=C3)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=C(C=C3)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.98131 27 0 0 0 0 0 0 0 1 -1