53481944 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 16 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 12 13 13 14 17 17 17 18 18 19 19 20 20 21 21 22 8 12 15 16 7 15 24 16 17 30 20 36 37 8 10 13 10 14 16 23 12 15 18 19 14 25 26 20 27 28 21 29 22 31 32 33 22 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 9.6737 10.6076 5.6176 9.1738 5.1006 2.4561 8.5503 8.7728 6.7908 7.5598 10.7972 10.5747 8.0202 7.0225 10.1738 5.8363 4.1462 11.7877 11.3273 3.4105 12.5567 12.325 7.4288 8.9048 8.1652 6.5697 4.4312 3.6534 11.9187 5.2363 11.1823 3.1256 3.9033 13.1485 12.7778 2 2.3205 -1.4026 1.689 0.9002 0.788 -0.753 -0.8334 0.0062 -0.9688 -0.3741 0.3285 0.0062 -0.9688 -1.6889 -1.3896 0.788 -0.0756 -0.4545 0.3285 -1.689 -1.1318 -0.3741 -1.3896 0.9345 1.3466 -2.2918 -1.813 0.0961 -0.0782 0.9345 -1.3579 -2.2918 -1.6825 -1.5081 -0.1891 -1.8131 -1.2534 -0.2284 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 11 11 12 13 18 19 21 8 10 13 10 14 12 18 19 14 21 22 22 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80430C182C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminoethyl)-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-(2-aminoethyl)-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>-(2-aminoethyl)-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-(2-aminoethyl)-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-(2-azanylethyl)-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 N-(2-aminoethyl)-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N3O2S/c17-7-8-18-15(20)10-5-6-14-12(9-10)19-16(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NWVGMQWQVYAYJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.08849790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.08849790 22 0 0 0 0 0 0 0 1 -1