51572814 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 16 8 8 8 8 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 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 8 12 13 22 11 18 26 29 10 11 14 18 23 42 9 13 31 11 32 33 12 15 16 17 18 34 35 19 36 20 37 21 38 20 39 40 22 41 43 24 25 27 44 28 45 27 28 46 47 30 48 49 50 51 52 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 1 13 9 31 2 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 5.7307 3.1333 4.1323 4.2646 2.5105 5.7307 5.4427 4.7558 4.3219 6.5126 4.7558 6.5126 4.1323 5.9533 7.4065 7.4065 4.3984 5.2202 8.3126 8.3126 3.5638 2.782 4.7097 4.9322 3.7541 3.2436 4.1992 3.0211 2.733 2 5.0366 3.8372 3.8372 6.5246 6.2896 7.3994 7.3994 4.9788 8.8483 8.8483 3.536 6.0352 2.1843 5.5247 3.6162 4.3371 2.4286 3.3044 3.0694 2.4217 1.5455 1.5783 -3.5893 -4.1038 -0.783 0.018 4.0084 -1.3423 1.2877 -3.3668 -2.4658 -1.9658 -1.5649 -2.9658 -4.1486 -0.3674 -1.4312 -3.5005 -5.1126 0.3128 -1.945 -2.9866 -5.6635 -5.04 1.9679 2.9428 1.6731 3.3282 3.623 2.3533 4.9833 5.6635 -4.1691 -2.0793 -2.8524 -0.6082 0.1534 -0.8112 -4.1204 -5.3304 -1.6329 -3.2987 -6.2829 1.4704 -5.2049 3.1255 1.0687 4.2274 2.1705 4.7425 5.5041 6.118 6.0852 5.209 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 10 10 12 13 15 16 17 19 21 23 23 24 25 26 26 13 22 31 12 15 16 17 19 20 21 20 22 24 25 27 28 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012000000030600000058000000001D000001E0410000000080CE5D006B2C783C004488800AD52D000820800252A1008881D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000400000000001000080000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-[(2R)-2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-[(2R)-2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-ethoxyphenyl)-2-[(2<I>R</I>)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-[(2R)-2-(furan-2-yl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-p-phenetyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N2O4S/c1-2-28-17-11-9-16(10-12-17)24-22(26)15-25-18-6-3-4-8-20(18)30-21(14-23(25)27)19-7-5-13-29-19/h3-13,21H,2,14-15H2,1H3,(H,24,26)/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMDRWPZARZZCGJ-OAQYLSRUSA-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 2021.05.07 422.13002836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)NC(=O)CN2C(=O)CC(SC3=CC=CC=C32)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)NC(=O)CN2C(=O)C[C@@H](SC3=CC=CC=C32)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.13002836 30 1 1 0 0 0 0 0 1 -1