C161H158BrClFN15O28S11 — CID 159877680
2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 159877680) has the molecular formula C161H158BrClFN15O28S11 and a molecular weight of 3238.20 g/mol. Its IUPAC name is 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
|---|---|
| PubChem CID | 159877680 |
| Molecular Formula | C161H158BrClFN15O28S11 |
| Molecular Weight | 3238.20 g/mol |
| Exact Mass | 3233.72 |
| IUPAC Name | 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
| SMILES | CC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C#N)c(Cl)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(S(C)(=O)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1 |
| InChI | InChI=1S/2C17H18N2O3S.C16H13ClN2O2S.C16H14FNO4S.C16H16N2O3S.C16H14N2O2S.C16H17NO4S2.C16H17NO3S.C16H17NO2S.C15H14BrNO2S/c1-11(20)19-13-6-4-12(5-7-13)14-10-18-9-8-15(14)23-17(2,3)16(21)22;1-17(2,16(21)22)23-14-7-8-19-10-13(14)12-5-3-11(4-6-12)9-15(18)20;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9;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(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;1-16(2,15(18)19)22-14-8-9-17-10-13(14)11-4-6-12(7-5-11)23(3,20)21;1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12;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)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10/h4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);3-9H,1-2H3,(H2,17,19)(H,20,21);3-8,10H,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9,18H,10H2,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19) |
| InChIKey | NTCSPBREFWLOBP-UHFFFAOYSA-N |
| XLogP | 35.32 |
| TPSA | 756.43 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3238.20 |
| LogP ≤ 5 | 35.32 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 39 |