54725580 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 16 16 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 14 15 16 17 18 18 19 19 20 21 21 21 9 10 15 19 13 31 16 8 16 23 10 12 8 10 11 9 13 14 22 14 15 17 24 18 17 25 20 26 20 21 27 28 29 30 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 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 8.0296 3.7792 10.152 10.9014 9.2146 6.2052 7.5296 8.5296 8.8386 7.2206 6.8446 5.5023 9.854 5.8241 4.5249 10.2351 10.557 4.1217 2.9151 3.1268 2 7.043 9.0162 5.4111 11.1629 4.4338 2.7137 1.75 1.4326 2.25 10.757 1.088 -0.4908 1.687 -1.7726 -1.2356 0.7325 -0.4508 -0.4508 0.5002 0.5002 -1.2356 -0.0362 0.7325 -1.0268 0.1755 -1.0268 -0.0362 1.0906 0.0126 0.9899 -0.3907 -1.823 -1.823 -1.4892 0.095 1.6263 1.4522 0.1767 -0.6407 -0.958 1.823 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 5 5 6 6 7 7 7 8 9 11 12 13 15 16 18 19 9 10 15 19 8 16 10 12 8 10 11 9 13 14 14 17 18 17 20 20 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 484 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330006000000000000000000000000001224000002C400000000000005801FE00001E04100800000C0C81DE0032C1D2C81208AC032572540083D0A0612A3848983C306CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-11-(5-methyl-2-thienyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-11-(5-methyl-2-thiophenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-(5-methylthiophen-2-yl)-6-oxidanyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-11-(5-methyl-2-thienyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N2O2S2/c1-7-2-5-11(20-7)9-4-3-8-13-14(21-15(8)16-9)10(18)6-12(19)17-13/h2-6H,1H3,(H2,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLAWLJPGEXTIKB-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 2021.05.07 314.01836991 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(S1)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(S1)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.01836991 21 0 0 0 0 0 0 0 1 -1