C183H168Cl2F8N16O25S12 — CID 162238319
2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-3-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 162238319) has the molecular formula C183H168Cl2F8N16O25S12 and a molecular weight of 3599.14 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-3-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-3-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid |
|---|---|
| PubChem CID | 162238319 |
| Molecular Formula | C183H168Cl2F8N16O25S12 |
| Molecular Weight | 3599.14 g/mol |
| Exact Mass | 3594.83 |
| IUPAC Name | 2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-3-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid |
| SMILES | CC(C)(Sc1ccncc1-c1cc2ccccc2[nH]1)C(=O)O.CC(C)(Sc1ccncc1-c1cc2ccccc2cn1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(S(N)(=O)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cccnc1)C(=O)O.CC(C)(Sc1ccncc1-c1cncc2ccccc12)C(=O)O.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1 |
| InChI | InChI=1S/C20H19NO3S.C19H17NO2S.2C18H16N2O2S.C17H16N2O2S.C16H13ClF3NO2S.C16H14F3NO2S.C15H14ClNO2S.C15H13F2NO2S.C15H16N2O4S2.C14H14N2O2S/c1-20(2,19(22)23)25-18-8-9-21-12-17(18)15-5-4-14-11-16(24-3)7-6-13(14)10-15;1-19(2,18(21)22)23-17-10-11-20-12-16(17)15-9-5-7-13-6-3-4-8-14(13)15;1-18(2,17(21)22)23-16-7-8-19-11-15(16)14-10-20-9-12-5-3-4-6-13(12)14;1-18(2,17(21)22)23-16-7-8-19-11-14(16)15-9-12-5-3-4-6-13(12)10-20-15;1-17(2,16(20)21)22-15-7-8-18-10-12(15)14-9-11-5-3-4-6-13(11)19-14;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;1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)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(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9;1-15(2,14(18)19)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)23(16,20)21;1-14(2,13(17)18)19-12-5-7-16-9-11(12)10-4-3-6-15-8-10/h4-12H,1-3H3,(H,22,23);3-12H,1-2H3,(H,21,22);2*3-11H,1-2H3,(H,21,22);3-10,19H,1-2H3,(H,20,21);3-8H,1-2H3,(H,22,23);3-9H,1-2H3,(H,21,22);3-9H,1-2H3,(H,18,19);3-8H,1-2H3,(H,19,20);3-9H,1-2H3,(H,18,19)(H2,16,20,21);3-9H,1-2H3,(H,17,18) |
| InChIKey | ZWJAXLUXRKNRQH-UHFFFAOYSA-N |
| XLogP | 46.30 |
| TPSA | 675.94 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 246 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3599.14 |
| LogP ≤ 5 | 46.30 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 39 |