4661804 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 16 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 22 22 22 23 23 24 24 7 12 9 19 6 8 9 19 22 37 7 11 14 16 25 26 10 12 17 13 27 18 15 19 15 28 29 30 31 32 20 33 21 34 21 35 36 23 38 39 24 40 41 42 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 9.2176 10.1515 5.1614 8.7176 4.6445 8.0941 8.3167 8.2838 9.7176 10.3411 7.1036 10.1186 6.3346 7.5641 6.5664 8.8471 11.3316 10.8711 5.3802 12.1006 11.8688 3.6901 2.9544 2 7.8399 7.7804 6.9727 7.709 6.1135 9.3593 9.1964 8.3348 11.4626 10.7262 12.6924 12.3217 4.7802 3.9751 3.1973 3.0901 1.8644 1.5439 -1.8158 1.2758 0.487 0.3749 -1.1661 -0.407 -1.3819 1.2758 0.3749 -0.407 -0.0846 -1.3819 -0.7872 -2.1021 -1.8027 2.1021 -0.0846 -2.1021 -0.4887 -0.7872 -1.8027 -0.8676 -1.545 -1.2465 1.7088 0.9139 0.5214 -2.7049 -2.2262 1.7528 2.6144 2.4513 0.5214 -2.7049 -0.6022 -2.2262 -1.7711 -0.317 -0.4914 -2.15 -0.6415 -1.6665 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 10 11 12 13 14 17 18 20 7 11 14 12 17 13 18 15 15 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 496 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 1 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 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-5-ethyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-N-prop-2-enyl-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-<I>N</I>-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-N-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxidanylidene-N-prop-2-enyl-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-5-ethyl-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O2S/c1-3-11-20-18(22)13-9-10-17-15(12-13)21(4-2)19(23)14-7-5-6-8-16(14)24-17/h3,5-10,12H,1,4,11H2,2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NYDNSLXWSZDRKU-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 2021.05.07 338.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCC=C)SC3=CC=CC=C3C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCC=C)SC3=CC=CC=C3C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.10889899 24 0 0 0 0 0 0 0 1 -1