2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid

C113H110BrF3N10O17S7 — CID 157449826

IUPAC2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)C(C)(C)Sc1ccncc1-c1ccc(C(=O)O)c(F)c1.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)=O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c(F)c1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H16FNO3S.C17H18N2O3S.C16H15FN2O3S.C16H16FNO2S.C16H14N2O2S.C16H17NO2S.C15H14BrNO2S/c1-10(20)17(2,3)23-15-6-7-19-9-13(15)11-4-5-12(16(21)22)14(18)8-11;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(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-10-4-5-11(13(17)8-10)12-9-18-7-6-14(12)21-16(2,3)15(19)20;1-16(2,15(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;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/h4-9H,1-3H3,(H,21,22);4-10H,1-3H3,(H,19,20)(H,21,22);3-8H,1-2H3,(H2,18,20)(H,21,22);4-9H,1-3H3,(H,19,20);3-8,10H,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19)
InChIKeyBSQZWEOPQZLGKS-UHFFFAOYSA-N
MW2241.54 g/mol
LogP26.86
Rot. Bonds31

About 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid

2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 157449826) has the molecular formula C113H110BrF3N10O17S7 and a molecular weight of 2241.54 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-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID157449826
Molecular FormulaC113H110BrF3N10O17S7
Molecular Weight2241.54 g/mol
Exact Mass2238.52
IUPAC Name2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)C(C)(C)Sc1ccncc1-c1ccc(C(=O)O)c(F)c1.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)=O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c(F)c1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H16FNO3S.C17H18N2O3S.C16H15FN2O3S.C16H16FNO2S.C16H14N2O2S.C16H17NO2S.C15H14BrNO2S/c1-10(20)17(2,3)23-15-6-7-19-9-13(15)11-4-5-12(16(21)22)14(18)8-11;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(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-10-4-5-11(13(17)8-10)12-9-18-7-6-14(12)21-16(2,3)15(19)20;1-16(2,15(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;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/h4-9H,1-3H3,(H,21,22);4-10H,1-3H3,(H,19,20)(H,21,22);3-8H,1-2H3,(H2,18,20)(H,21,22);4-9H,1-3H3,(H,19,20);3-8,10H,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19)
InChIKeyBSQZWEOPQZLGKS-UHFFFAOYSA-N
XLogP26.86
TPSA464.38 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002241.54
LogP ≤ 526.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 157449826) is 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(=O)C(C)(C)Sc1ccncc1-c1ccc(C(=O)O)c(F)c1.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)=O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c(F)c1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is BSQZWEOPQZLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S.C17H18N2O3S.C16H15FN2O3S.C16H16FNO2S.C16H14N2O2S.C16H17NO2S.C15H14BrNO2S/c1-10(20)17(2,3)23-15-6-7-19-9-13(15)11-4-5-12(16(21)22)14(18)8-11;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(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-10-4-5-11(13(17)8-10)12-9-18-7-6-14(12)21-16(2,3)15(19)20;1-16(2,15(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;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/h4-9H,1-3H3,(H,21,22);4-10H,1-3H3,(H,19,20)(H,21,22);3-8H,1-2H3,(H2,18,20)(H,21,22);4-9H,1-3H3,(H,19,20);3-8,10H,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 2241.54 g/mol, XLogP of 26.86, 31 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-fluoro-4-[4-(2-methyl-3-oxobutan-2-yl)sulfanyl-3-pyridinyl]benzoic acid;2-[[3-(2-fluoro-4-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 157449826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).