C163H159BrClN15O29S12 — CID 157148237
2-[[3-(4-acetamidophenyl)-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]benzoic 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-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 157148237) has the molecular formula C163H159BrClN15O29S12 and a molecular weight of 3292.30 g/mol. Its IUPAC name is 2-[[3-(4-acetamidophenyl)-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]benzoic 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-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-acetamidophenyl)-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]benzoic 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-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-4-pyridinyl]sulfanyl]propanoic acid |
|---|---|
| PubChem CID | 157148237 |
| Molecular Formula | C163H159BrClN15O29S12 |
| Molecular Weight | 3292.30 g/mol |
| Exact Mass | 3287.69 |
| IUPAC Name | 2-[[3-(4-acetamidophenyl)-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]benzoic 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-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfamoylphenyl)-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)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(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-c1ccc(S(N)(=O)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12 |
| InChI | InChI=1S/C20H19NO2S.C17H18N2O3S.C16H13ClN2O2S.C16H16N2O3S.C16H14N2O2S.C16H17NO4S2.C16H15NO4S.C16H17NO3S.C15H14BrNO2S.C15H16N2O4S2/c1-13-8-9-16(15-7-5-4-6-14(13)15)17-12-21-11-10-18(17)24-20(2,3)19(22)23;1-11(20)19-13-6-4-12(5-7-13)14-10-18-9-8-15(14)23-17(2,3)16(21)22;1-16(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(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(20)21)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)14(18)19;1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12;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)22-13-7-8-17-9-12(13)10-3-5-11(6-4-10)23(16,20)21/h4-12H,1-3H3,(H,22,23);4-10H,1-3H3,(H,19,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);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);3-9H,1-2H3,(H,18,19)(H,20,21);3-9,18H,10H2,1-2H3,(H,19,20);3-9H,1-2H3,(H,18,19);3-9H,1-2H3,(H,18,19)(H2,16,20,21) |
| InChIKey | AKYKYJQDXHXLCS-UHFFFAOYSA-N |
| XLogP | 35.96 |
| TPSA | 773.50 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 221 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3292.30 |
| LogP ≤ 5 | 35.96 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 40 |