51409437 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 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 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 13 13 14 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 24 25 25 26 26 27 8 12 14 23 11 17 24 27 10 11 13 17 22 38 9 14 28 11 29 30 12 15 16 17 31 32 18 19 33 20 34 21 35 20 36 37 23 39 24 40 41 42 25 26 43 27 44 45 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 8 1 9 14 28 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 4.9488 2.3514 3.3504 3.4827 5.0698 4.9488 4.6608 3.9739 3.54 5.7306 3.9739 5.7306 5.1713 3.3504 6.6246 6.6246 4.4382 3.6164 7.5306 7.5306 2.7818 3.9277 2 4.1502 3.4923 4.0052 4.9801 4.2546 3.0552 3.0552 5.7426 5.5077 6.6174 6.6174 4.1969 8.0664 8.0664 5.2532 2.754 3.3564 3.5914 1.4023 2.8748 3.7615 5.447 -3.0347 -3.5492 -0.2284 0.5726 3.8904 -0.7877 1.8423 -2.8122 -1.9112 -1.4112 -1.0103 -2.4112 0.1872 -3.594 -0.8766 -2.9459 0.8674 -4.558 -1.3904 -2.432 -5.1089 2.5224 -4.4854 3.4974 4.2504 5.1089 4.8864 -3.6145 -1.5247 -2.2978 -0.0537 0.708 -0.2566 -3.5659 -4.7759 -1.0784 -2.7441 2.025 -5.7283 2.7633 2.0016 -4.6504 4.1949 5.679 5.2943 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 10 10 12 14 15 16 18 19 21 24 25 26 14 23 24 27 28 12 15 16 18 19 20 21 20 23 25 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 546 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000030000000058000000001F000001E0410000000080CE5D006B0C583C004488800AD52D000820800252A1008889D8E6CC80E6632E4B5BB973928E4D611F8E987BFD9228000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furylmethyl)-2-[(2S)-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-(2-furanylmethyl)-2-[(2S)-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>-(furan-2-ylmethyl)-2-[(2<I>S</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-(furan-2-ylmethyl)-2-[(2S)-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-(furan-2-ylmethyl)-2-[(2S)-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 N-(2-furfuryl)-2-[(2S)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O4S/c23-19(21-12-14-5-3-9-25-14)13-22-15-6-1-2-8-17(15)27-18(11-20(22)24)16-7-4-10-26-16/h1-10,18H,11-13H2,(H,21,23)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LLXMUCGFMCWUAZ-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.09872823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CO3)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H](SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CO3)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.09872823 27 1 1 0 0 0 0 0 1 -1