6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid

C27H25ClN4O5S2 — CID 130423127

About 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid

6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid (PubChem CID 130423127) has the molecular formula C27H25ClN4O5S2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
• PubChem CID: 130423127
• Molecular Formula: C27H25ClN4O5S2
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.10
• IUPAC Name: 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)n(CC(=O)c2ccccn2)c(=O)c1C(=O)O
• InChI: InChI=1S/C27H25ClN4O5S2/c1-15-11-19(31(24(34)23(15)25(35)36)13-20(33)17-7-5-6-10-29-17)18-12-22(32(30-18)26(37)27(2,3)4)38-14-16-8-9-21(28)39-16/h5-12H,13-14H2,1-4H3,(H,35,36)
• InChIKey: GIBVUANCUQUYPS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 124.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

The IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid (CID 130423127) is 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid is Cc1cc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)n(CC(=O)c2ccccn2)c(=O)c1C(=O)O.

What is the InChIKey of 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

The InChIKey is GIBVUANCUQUYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5S2/c1-15-11-19(31(24(34)23(15)25(35)36)13-20(33)17-7-5-6-10-29-17)18-12-22(32(30-18)26(37)27(2,3)4)38-14-16-8-9-21(28)39-16/h5-12H,13-14H2,1-4H3,(H,35,36).

What are the key properties of 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid has a molecular weight of 585.11 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-2-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130423127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).