20885140 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 43 44 45 46 47 48 49 50 51 52 53 16 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 16 17 17 18 18 19 19 20 21 21 21 22 24 24 25 25 26 27 27 28 28 29 29 30 15 22 14 23 7 9 10 8 14 37 12 23 46 8 31 32 33 34 13 35 36 17 18 14 16 19 15 16 38 39 40 20 41 24 42 25 43 20 44 45 22 23 27 28 26 47 26 48 49 29 50 30 51 30 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 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 42 43 44 45 46 47 48 49 50 51 52 53 11.6434 7.5872 12.5773 4.4258 7.0703 11.1434 5.3802 6.1159 4.207 3.6901 8.7604 10.5199 3.2526 7.806 10.7424 9.5294 2.7357 3.9088 8.9922 9.9899 12.7669 12.5444 12.1434 2 3.1732 2.2188 13.7574 13.2969 14.5264 14.2946 5.0952 5.873 6.4008 5.6231 4.8264 4.2865 7.2059 3.4376 2.6608 3.0676 9.3985 2.6 4.5006 8.5393 10.1348 10.8744 1.4083 3.3088 1.7626 13.8884 13.152 15.1182 14.7475 -0.6652 1.6376 2.4264 -0.096 -0.0155 1.5254 -0.3944 0.2829 0.8798 -0.7733 0.3634 0.7436 1.1783 0.6618 -0.2313 1.066 -0.4748 -1.7491 -0.6521 -0.9515 0.7436 -0.2313 1.5254 -1.1522 -2.4264 -2.128 1.0659 -0.9515 0.3633 -0.6522 -0.945 -0.7707 0.8336 0.6592 0.9083 1.4947 -0.6205 1.77 1.3633 0.5865 1.672 0.1301 -1.9341 -1.0756 -1.5543 2.084 -0.9671 -3.0314 -2.5479 1.6719 -1.5543 0.5484 -1.0756 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 15 17 18 19 21 21 22 24 25 27 28 29 17 18 16 19 15 16 20 24 25 20 22 27 28 26 26 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(N-ethylanilino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(N-ethylanilino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(<I>N</I>-ethylanilino)ethyl]-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 2021.10.14 N-[2-(N-ethylanilino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[ethyl(phenyl)amino]ethyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(N-ethylanilino)ethyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23N3O2S/c1-2-27(18-8-4-3-5-9-18)15-14-25-23(28)17-12-13-22-20(16-17)26-24(29)19-10-6-7-11-21(19)30-22/h3-13,16H,2,14-15H2,1H3,(H,25,28)(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OXGXGXSDFVHHMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.15109816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.15109816 30 0 0 0 0 0 0 0 1 -1