C175H174F2N20O26S11 — CID 160655719
2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 160655719) has the molecular formula C175H174F2N20O26S11 and a molecular weight of 3364.16 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid |
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| PubChem CID | 160655719 |
| Molecular Formula | C175H174F2N20O26S11 |
| Molecular Weight | 3364.16 g/mol |
| Exact Mass | 3360.98 |
| IUPAC Name | 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(5-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid |
| SMILES | CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC#N)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(N)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccncc1)C(=O)O.CN(C)c1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1cc(-c2cnccc2SC(C)(C)C(=O)O)ccc1C#N.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)cc1 |
| InChI | InChI=1S/C17H16N2O3S.C17H20N2O2S.2C17H16N2O2S.C16H15FN2O3S.C16H13FN2O2S.C16H17NO2S.C15H16N2O3S.C15H16N2O2S.C15H15NO3S.C14H14N2O2S/c1-17(2,16(20)21)23-15-6-7-19-10-13(15)11-4-5-12(9-18)14(8-11)22-3;1-17(2,16(20)21)22-15-9-10-18-11-14(15)12-5-7-13(8-6-12)19(3)4;1-11-8-12(9-18)4-5-13(11)14-10-19-7-6-15(14)22-17(2,3)16(20)21;1-17(2,16(20)21)22-15-8-10-19-11-14(15)13-5-3-12(4-6-13)7-9-18;1-16(2,15(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-11-4-6-12(7-5-11)13-10-17-9-8-14(13)20-16(2,3)15(18)19;1-15(2,14(18)19)21-13-4-5-16-9-12(13)10-6-11(20-3)8-17-7-10;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(18)19)20-13-7-8-16-9-12(13)10-3-5-11(17)6-4-10;1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h4-8,10H,1-3H3,(H,20,21);5-11H,1-4H3,(H,20,21);4-8,10H,1-3H3,(H,20,21);3-6,8,10-11H,7H2,1-2H3,(H,20,21);3-8H,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);4-10H,1-3H3,(H,18,19);4-9H,1-3H3,(H,18,19);3-9H,16H2,1-2H3,(H,18,19);3-9,17H,1-2H3,(H,18,19);3-9H,1-2H3,(H,17,18) |
| InChIKey | RLACKWZWUCCXIC-UHFFFAOYSA-N |
| XLogP | 38.58 |
| TPSA | 784.07 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3364.16 |
| LogP ≤ 5 | 38.58 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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