2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid

C64H60ClFN6O11S5 — CID 159223559

About 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid

2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 159223559) has the molecular formula C64H60ClFN6O11S5 and a molecular weight of 1304.00 g/mol. Its IUPAC name is 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
• PubChem CID: 159223559
• Molecular Formula: C64H60ClFN6O11S5
• Molecular Weight: 1304.00 g/mol
• Exact Mass: 1302.26
• IUPAC Name: 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
• SMILES: CC(C)(Sc1ccncc1-c1ccc(C#N)c(Cl)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(S)cc1)C(=O)O.Cc1cc(C(N)=O)ccc1-c1cnccc1SC(C)(C)C(=O)O
• InChI: InChI=1S/C17H18N2O3S.C16H13ClN2O2S.C16H14FNO4S.C15H15NO2S2/c1-10-8-11(15(18)20)4-5-12(10)13-9-19-7-6-14(13)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(21)22)23-13-5-6-18-8-11(13)10-4-3-9(14(19)20)7-12(10)17;1-15(2,14(17)18)20-13-7-8-16-9-12(13)10-3-5-11(19)6-4-10/h4-9H,1-3H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);3-9,19H,1-2H3,(H,17,18)
• InChIKey: KRZPPNNLWKTSAN-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 304.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1304.00
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?

The IUPAC name of 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 159223559) is 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?

The canonical SMILES for 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)c(Cl)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)cc1F)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(S)cc1)C(=O)O.Cc1cc(C(N)=O)ccc1-c1cnccc1SC(C)(C)C(=O)O.

What is the InChIKey of 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?

The InChIKey is KRZPPNNLWKTSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S.C16H13ClN2O2S.C16H14FNO4S.C15H15NO2S2/c1-10-8-11(15(18)20)4-5-12(10)13-9-19-7-6-14(13)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(21)22)23-13-5-6-18-8-11(13)10-4-3-9(14(19)20)7-12(10)17;1-15(2,14(17)18)20-13-7-8-16-9-12(13)10-3-5-11(19)6-4-10/h4-9H,1-3H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);3-9,19H,1-2H3,(H,17,18).

What are the key properties of 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?

2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 1304.00 g/mol, XLogP of 14.87, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 159223559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).