24953283 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 17 17 17 16 8 8 8 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 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 21 21 22 22 23 24 24 25 25 26 27 27 28 19 20 26 19 20 15 29 45 29 9 15 33 10 14 30 17 18 12 13 19 15 20 16 31 32 34 35 36 24 25 21 37 22 38 23 39 23 40 29 26 41 27 42 28 28 43 44 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 9 8 10 14 30 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 7.1753 3.9595 9.1079 5.6808 2.866 2 3.732 3.732 2.866 2.866 5.5116 4.5981 5.7195 2 3.732 6.6706 2 3.732 6.1808 4.7026 2 3.732 2.866 7.4137 6.8785 8.3648 7.8296 8.5727 2.866 2.866 5.0999 5.6332 4.269 2.31 1.4631 1.69 1.4631 4.269 1.4631 4.269 7.2848 6.4178 7.9585 9.1624 2 2.96 4.3918 2.0635 3.9306 2.7282 -3.7718 -3.7718 1.2282 0.7282 -0.2718 2.3214 2.7282 1.3433 1.2282 2.2282 1.0343 -0.7718 -0.7718 3.0646 3.7227 -1.7718 -1.7718 -2.2718 1.7034 0.0561 1.3944 -0.2529 0.4162 -3.2718 1.3482 1.3216 0.7293 0.9182 1.7651 1.5382 0.6912 -0.4618 -0.4618 -2.0818 -2.0818 2.3098 -0.3587 -0.8593 0.2246 -4.3918 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 10 10 11 11 12 16 16 17 18 21 22 24 25 26 27 19 20 8 17 18 12 19 20 24 25 21 22 23 23 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 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 2 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 00000371E07A300046000000000000000000000000012000000030600000000000000001D000001E06100800000C2AC1D824320982C002088C0221D21800830080240D10088891080EC8082632A1971184710864D601A89D8798C8F08EC0000020000000008000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]-3-thiophenyl]-oxomethyl]amino]ethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1<I>R</I>)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1-[[2,5-bis(chloranyl)-4-[(3-chlorophenyl)methyl]thiophen-3-yl]carbonylamino]ethyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1R)-1-[[2,5-dichloro-4-(3-chlorobenzyl)thiophene-3-carbonyl]amino]ethyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16Cl3NO3S/c1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12/h2-9,11H,10H2,1H3,(H,25,26)(H,27,28)/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YQUNVWHOTJLOLI-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.991648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16Cl3NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.991648 29 1 1 0 0 0 0 0 1 -1