23790271 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 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 18 18 19 20 21 21 21 22 23 23 23 25 25 26 26 27 27 27 28 28 29 19 22 14 23 13 14 24 9 10 13 11 12 14 17 24 41 11 30 31 12 32 33 34 35 36 37 15 16 18 17 38 19 20 39 20 40 22 24 25 26 27 42 43 28 44 29 45 46 47 48 29 49 50 1 1 1 1 2 2 2 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 2 1 1 1 1 1 2 2 1 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 42 43 44 45 46 47 48 49 50 11.4246 3.6901 7.3685 4.8633 12.3585 6.8516 5.3802 10.9247 7.0703 5.8971 6.3346 5.1614 7.5872 4.6445 8.5416 9.3107 10.3012 8.7734 10.5237 9.7711 12.5481 12.3256 2.9544 11.9247 13.5386 13.0782 2 14.3076 14.0759 7.4047 7.6425 6.1821 5.4044 6.0496 6.8274 4.8271 4.5892 9.1797 8.3206 9.916 10.6557 2.6694 3.4472 13.6696 12.9332 2.185 1.4083 1.815 14.8994 14.5287 -0.3668 -1.4506 1.9361 -2.7248 2.7248 0.2829 -1.0717 1.8239 -0.6928 0.5814 -1.3702 -0.096 0.9603 -1.7491 0.6618 1.3644 1.0421 -0.3537 0.0671 -0.653 1.042 0.0671 -2.128 1.8239 1.3644 -0.6531 -1.8295 0.6618 -0.3537 -1.215 -0.4542 1.132 0.9576 -1.9208 -1.7464 0.4262 -0.3346 1.9704 -0.7771 -1.2559 2.3825 -2.6786 -2.5042 1.9704 -1.2559 -1.2378 -1.6445 -2.4213 0.8468 -0.7772 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 21 21 22 25 26 28 16 18 17 19 20 20 22 25 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08E1D80632C983C00408880225525800820000250A1008881D0864C8086032E095919C2108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[oxo-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)methyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-(6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[(6-oxidanylidene-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-keto-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O4S/c1-2-28-21(27)24-11-9-23(10-12-24)20(26)14-7-8-18-16(13-14)22-19(25)15-5-3-4-6-17(15)29-18/h3-8,13H,2,9-12H2,1H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNIOOKTXSSZMMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.12527733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=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 CCOC(=O)N1CCN(CC1)C(=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 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.12527733 29 0 0 0 0 0 0 0 1 -1