C163H148ClF7N16O26S11 — CID 159426574
2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic 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-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 159426574) has the molecular formula C163H148ClF7N16O26S11 and a molecular weight of 3268.24 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic 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-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic 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-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
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| PubChem CID | 159426574 |
| Molecular Formula | C163H148ClF7N16O26S11 |
| Molecular Weight | 3268.24 g/mol |
| Exact Mass | 3264.73 |
| IUPAC Name | 2-[[3-(4-aminophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic 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-naphthalen-1-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
| SMILES | CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)cc1F)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(N)(=O)=O)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.N#Cc1ccc(-c2cnccc2SC(F)(F)C(=O)O)c2ccccc12 |
| InChI | InChI=1S/C19H17NO2S.C18H10F2N2O2S.C17H16N2O2S.C16H13ClF3NO2S.C16H13FN2O2S.C16H14FNO4S.C16H17NO3S.C15H16N2O4S2.C15H16N2O3S.C15H16N2O2S/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;19-18(20,17(23)24)25-16-7-8-22-10-15(16)14-6-5-11(9-21)12-3-1-2-4-13(12)14;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)22-14-5-6-19-9-12(14)11-4-3-10(8-18)7-13(11)17;1-16(2,15(21)22)23-13-5-6-18-8-11(13)10-4-3-9(14(19)20)7-12(10)17;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)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)23(16,20)21;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/h3-12H,1-2H3,(H,21,22);1-8,10H,(H,23,24);4-8,10H,1-3H3,(H,20,21);3-8H,1-2H3,(H,22,23);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19)(H2,16,20,21);4-9H,1-3H3,(H,18,19);3-9H,16H2,1-2H3,(H,18,19) |
| InChIKey | LQKWADGXWWMZBS-UHFFFAOYSA-N |
| XLogP | 38.37 |
| TPSA | 728.10 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3268.24 |
| LogP ≤ 5 | 38.37 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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