4338109 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 16 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 14 14 14 15 16 16 17 19 19 19 20 20 21 21 22 22 23 11 15 13 18 7 13 31 9 18 34 7 8 24 25 26 27 19 28 29 11 12 12 13 16 17 30 15 18 20 21 17 32 33 35 36 37 22 38 23 39 23 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 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 38 39 40 41 9.9533 5.8971 10.8872 5.3802 9.4533 3.6901 4.4258 2.7357 8.8298 7.0703 9.0523 7.8393 6.1159 11.0768 10.8543 7.3021 8.2998 10.4533 2 12.0673 11.6068 12.8363 12.6045 3.4051 4.1829 4.7108 3.933 3.0206 2.2429 7.7084 5.5158 6.8492 8.4447 9.1843 1.58 1.5439 2.42 12.1983 11.4619 13.4281 13.0574 -1.4026 0.9002 1.689 -0.753 0.788 -1.1318 -0.4545 -0.8334 0.0062 -0.3741 -0.9688 0.3285 -0.0756 0.0062 -0.9688 -1.3896 -1.6889 0.788 -1.5107 0.3285 -1.689 -0.3741 -1.3896 -1.6825 -1.5081 0.0961 -0.0782 -0.2828 -0.4571 0.9345 -1.3579 -1.813 -2.2918 1.3466 -1.0546 -1.9307 -1.9669 0.9345 -2.2918 -0.1891 -1.8131 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 14 14 15 16 20 21 22 11 12 12 16 17 15 20 21 17 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80432C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-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-butyl-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>-butyl-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-butyl-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-butyl-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-butyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N2O2S/c1-2-3-10-19-17(21)12-8-9-16-14(11-12)20-18(22)13-6-4-5-7-15(13)23-16/h4-9,11H,2-3,10H2,1H3,(H,19,21)(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGBBSPQFLWAIRY-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 2021.05.07 326.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=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 CCCCNC(=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 2021.05.07 326.10889899 23 0 0 0 0 0 0 0 1 -1