39186 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 53 54 55 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 1 1 1 1 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 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 27 28 28 28 29 29 29 8 14 9 27 10 26 29 27 10 11 12 15 24 25 9 13 30 10 31 15 32 33 14 16 18 19 17 34 35 20 36 21 37 22 38 23 39 21 40 41 26 42 26 43 44 45 46 47 48 49 28 50 51 52 53 54 55 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 13 9 30 2 1 9 2 10 8 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 53 54 55 5.9088 3.5 4.3104 2.4399 3.5 5.9088 5.6208 4.9339 4.5 4.9339 6.1313 6.6906 4.3104 6.6906 5.3983 7.5846 7.5846 3.3216 4.6757 8.4906 8.4906 2.6981 4.0522 4.8877 6.5764 3.0634 3 2 2.8053 5.1387 4.1701 6.7026 6.4677 4.827 5.0619 7.5774 7.5774 3.095 5.2888 9.0264 9.0264 2.085 4.2788 5.3095 4.4333 4.466 6.7591 7.1688 6.3936 2 1.38 2 2.2281 3.0318 3.3824 -0.8608 0.2627 1.9455 -3.7656 1.9948 1.3862 4.0163 -0.6382 0.2627 1.1637 2.3612 0.7627 -1.4201 -0.2373 3.0413 1.2974 -0.7719 -1.271 -2.3509 0.7836 -0.2581 -2.0528 -3.1328 4.6964 4.311 -2.9837 1.1288 1.1288 -4.6964 -1.2234 0.7877 2.1203 2.882 3.2822 2.5205 1.9174 -1.3919 -0.6939 -2.4433 1.0956 -0.5701 -1.9604 -3.7099 5.1509 5.1181 4.2419 3.7186 4.4938 4.9035 1.7488 1.1288 0.5088 -4.9229 -5.2736 -4.4699 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 14 16 17 18 19 20 22 23 13 2 14 16 18 19 17 20 21 22 23 21 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000000000000306000000580000000014000001E04000000000C1CE5D806B2CF83000408880225D25802820800212A1008881D4E6C880E6632E4B19F97302864C611F8E80798C8A08E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>S</I>,3<I>S</I>)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2S,3S)-5-[2-(dimethylamino)ethyl]-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HSUGRBWQSSZJOP-RTWAWAEBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.16132849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.16132849 29 2 2 0 0 0 0 0 1 -1