6623186 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 13 13 14 15 15 16 16 18 18 19 20 20 20 7 9 12 17 6 12 22 17 20 29 7 10 13 9 12 15 16 11 21 14 17 14 23 24 18 25 19 26 19 27 28 30 31 32 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 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 7.5275 8.4614 3.4714 7.0275 2.9544 6.404 6.6266 8.651 8.4285 5.4135 4.6445 8.0275 5.874 4.8763 9.6415 9.181 3.6901 10.4105 10.1787 2 5.2826 6.7585 6.0189 4.4234 9.7725 9.0361 11.0023 10.6316 3.0901 2.185 1.4083 1.815 -1.4026 1.689 0.9002 0.788 -0.753 0.0062 -0.9688 0.0062 -0.9688 0.3285 -0.3741 0.788 -1.6889 -1.3896 0.3285 -1.689 -0.0756 -0.3741 -1.3896 -0.4545 0.9345 1.3466 -2.2918 -1.813 0.9345 -2.2918 -0.1891 -1.8131 -1.3579 0.1372 -0.2695 -1.0463 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 10 11 13 15 16 18 7 10 13 9 15 16 11 14 14 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C0733000400000000000000000000000000000000000306000000580000000014000001E04100000000C0881D80432C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-keto-N-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12N2O2S/c1-16-14(18)9-6-7-13-11(8-9)17-15(19)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,18)(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVPAYAANKSGITH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.06194880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.06194880 20 0 0 0 0 0 0 0 1 -1