11957178 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 19 19 20 20 21 21 22 14 17 9 18 6 9 28 12 18 32 7 8 23 8 24 25 26 27 10 11 13 12 29 14 15 30 15 31 17 18 19 20 21 33 22 34 22 35 36 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 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 8.5033 4.4471 9.4372 3.9302 8.0033 2.9758 2.2984 2 4.6659 5.6203 6.3893 7.3798 5.8521 7.6023 6.8498 9.6268 9.4043 9.0033 10.6173 10.1568 11.3863 11.1545 3.3077 2.6747 1.7478 1.3851 2.0285 4.0658 6.2584 5.3992 6.9947 7.7343 10.7483 10.0119 11.9781 11.6074 -1.4026 0.9002 1.689 -0.753 0.788 -0.4545 0.2812 -0.6733 -0.0756 -0.3741 0.3285 0.0062 -1.3896 -0.9688 -1.6889 0.0062 -0.9688 0.788 0.3285 -1.689 -0.3741 -1.3896 0.0692 0.7739 0.5661 -0.5938 -1.2926 -1.3579 0.9345 -1.813 -2.2918 1.3466 0.9345 -2.2918 -0.1891 -1.8131 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 16 16 17 19 20 21 11 13 12 14 15 15 17 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3000400000000000000000001800000000000000306000000580000000014000001E04100000000C28C1D80430C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopropyl-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-cyclopropyl-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>-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N2O2S/c20-16(18-11-6-7-11)10-5-8-15-13(9-10)19-17(21)12-3-1-2-4-14(12)22-15/h1-5,8-9,11H,6-7H2,(H,18,20)(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BAWIBKGOMJWPDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1NC(=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 C1CC1NC(=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 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.07759887 22 0 0 0 0 0 0 0 1 -1