56639546 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 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 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 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 23 23 24 24 25 25 26 18 21 13 22 9 10 11 7 13 36 17 22 43 8 9 27 10 28 29 30 31 32 33 12 34 35 37 38 39 14 15 16 17 40 19 41 18 19 42 21 22 23 24 25 44 26 45 26 46 47 1 1 2 2 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 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 5 8 9 27 3 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 10.8435 6.7874 11.7775 3.6981 6.2705 10.3436 5.316 4.9965 4.5136 3.9965 2.7505 2 7.0061 7.9606 8.7296 8.1923 9.7201 9.9426 9.19 11.967 11.7445 11.3436 12.9576 12.4971 13.7266 13.4948 5.4198 5.6015 4.9248 4.1039 4.9335 4.0545 3.3887 2.2662 3.0476 6.4061 2.4097 1.5347 1.5903 8.5986 7.7395 9.335 10.0746 13.0885 12.3521 14.3183 13.9476 -1.4026 0.9002 1.689 -0.4725 -0.753 0.788 -0.4545 0.4931 -1.0512 0.482 -0.792 -0.1312 -0.0756 -0.3741 0.3285 -1.3896 0.0062 -0.9688 -1.6889 0.0062 -0.9688 0.788 0.3285 -1.689 -0.3741 -1.3896 -1.0658 0.6287 1.1089 -1.5166 -1.5074 1.0992 0.6041 -1.1791 -1.3362 -1.3579 0.3341 0.2785 -0.5965 0.9345 -1.813 -2.2918 1.3466 0.9345 -2.2918 -0.1891 -1.8131 3 8 8 8 8 8 8 8 8 8 8 8 8 7 14 14 15 16 17 18 20 20 21 23 24 25 5 15 16 17 19 18 19 21 23 24 25 26 26 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 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 2 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 00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-ethylpyrrolidin-3-yl)-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-(1-ethyl-3-pyrrolidinyl)-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>-(1-ethylpyrrolidin-3-yl)-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-(1-ethylpyrrolidin-3-yl)-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-(1-ethylpyrrolidin-3-yl)-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-(1-ethylpyrrolidin-3-yl)-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N3O2S/c1-2-23-10-9-14(12-23)21-19(24)13-7-8-18-16(11-13)22-20(25)15-5-3-4-6-17(15)26-18/h3-8,11,14H,2,9-10,12H2,1H3,(H,21,24)(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPECGKQKUJFUTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.13544809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.13544809 26 1 0 1 0 0 0 0 1 -1