C160H157ClF3N15O25S11 — CID 158624731
2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 158624731) has the molecular formula C160H157ClF3N15O25S11 and a molecular weight of 3135.28 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
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| PubChem CID | 158624731 |
| Molecular Formula | C160H157ClF3N15O25S11 |
| Molecular Weight | 3135.28 g/mol |
| Exact Mass | 3131.80 |
| IUPAC Name | 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]benzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
| SMILES | CC(C)(Sc1ccncc1-c1ccc(C(=O)O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(S)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc2ccccc12)C(=O)O.COc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1cncc(-c2cnccc2SC(C)(C)C(=O)O)c1.Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1 |
| InChI | InChI=1S/C19H17NO2S.C17H16N2O2S.C16H13ClF3NO2S.C16H16N2O3S.C16H15NO4S.C16H17NO3S.C15H16N2O3S.2C15H16N2O2S.C15H15NO2S2/c1-19(2,18(21)22)23-17-10-11-20-12-16(17)15-9-5-7-13-6-3-4-8-14(13)15;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-15(2,14(22)23)24-13-5-6-21-8-10(13)9-3-4-12(17)11(7-9)16(18,19)20;1-16(2,15(20)21)22-13-7-8-18-9-12(13)10-3-5-11(6-4-10)14(17)19;1-16(2,15(20)21)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)14(18)19;1-16(2,15(18)19)21-14-8-9-17-10-13(14)11-4-6-12(20-3)7-5-11;1-15(2,14(18)19)21-13-4-5-16-9-12(13)10-6-11(20-3)8-17-7-10;1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-15(2,14(17)18)20-13-7-8-16-9-12(13)10-3-5-11(19)6-4-10/h3-12H,1-2H3,(H,21,22);4-8,10H,1-3H3,(H,20,21);3-8H,1-2H3,(H,22,23);3-9H,1-2H3,(H2,17,19)(H,20,21);3-9H,1-2H3,(H,18,19)(H,20,21);4-10H,1-3H3,(H,18,19);4-9H,1-3H3,(H,18,19);4-9H,1-3H3,(H,18,19);3-9H,16H2,1-2H3,(H,18,19);3-9,19H,1-2H3,(H,17,18) |
| InChIKey | HYLFYKVVEWKMCZ-UHFFFAOYSA-N |
| XLogP | 37.83 |
| TPSA | 676.34 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 215 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3135.28 |
| LogP ≤ 5 | 37.83 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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