46843925 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 16 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 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 24 25 6 11 12 23 9 8 9 10 22 42 43 7 12 26 9 27 28 11 14 13 29 30 15 16 18 20 17 31 19 32 21 33 19 34 22 35 36 24 37 23 38 25 39 25 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 6 1 7 12 26 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 4.9488 2.3514 3.3504 4.9488 4.1502 3.9739 3.54 5.7306 3.9739 5.1713 5.7306 3.3504 4.4382 6.6246 6.6246 3.6164 7.5306 4.6608 7.5306 3.4827 2.7818 3.9277 2 2.7496 2.9722 4.1786 3.0552 3.0552 5.7426 5.5077 6.6174 6.6174 4.1969 8.0664 5.2532 8.0664 3.3447 2.754 1.4023 2.1572 2.5177 3.6958 4.7427 -2.4398 -2.9543 0.3665 -0.1928 4.0923 -2.2173 -1.3163 -0.8163 -0.4154 0.7821 -1.8163 -2.9991 1.4623 -0.2817 -2.351 -3.9631 -0.7955 2.4372 -1.8372 1.1675 -4.514 3.1174 -3.8905 1.8477 2.8226 -2.8025 -0.9298 -1.7029 0.5413 1.3029 0.3383 -2.971 -4.181 -0.4834 2.6199 -2.1492 0.563 -5.1334 -4.0555 1.6649 3.2443 4.514 4.275 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 8 8 11 12 13 13 14 15 16 17 18 20 21 22 24 12 23 12 11 14 15 16 18 20 17 19 21 19 22 24 23 25 25 0 Compound Canonicalized 5 2010.08.11 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 475 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 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 00000371E07B300040000000000000000000000000012000000030600000058000000001D000001E04100000000C0CE5D806B0C5834004488802AD52D000820800252A1008881D0E6CC80C2632E4B59B863928E4D611E8E987BFC8208E00000040000001000000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(3-aminophenyl)methyl]-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(3-aminophenyl)methyl]-2-(2-furanyl)-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(3-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(3-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(3-aminophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3-aminobenzyl)-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O2S/c21-15-6-3-5-14(11-15)13-22-16-7-1-2-9-18(16)25-19(12-20(22)23)17-8-4-10-24-17/h1-11,19H,12-13,21H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MITLIRXGYLCQOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(SC2=CC=CC=C2N(C1=O)CC3=CC(=CC=C3)N)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(SC2=CC=CC=C2N(C1=O)CC3=CC(=CC=C3)N)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.10889899 25 1 0 1 0 0 0 0 1 -1