2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid

C25H22ClN5O6S2 — CID 130422999

About 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid

2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid (PubChem CID 130422999) has the molecular formula C25H22ClN5O6S2 and a molecular weight of 588.07 g/mol. Its IUPAC name is 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid
• PubChem CID: 130422999
• Molecular Formula: C25H22ClN5O6S2
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.07
• IUPAC Name: 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid
• SMILES: CC(C)(C)C(=O)n1nc(-c2ccn(CC(=O)c3ccsn3)c(=O)c2C(=O)C(=O)O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C25H22ClN5O6S2/c1-25(2,3)24(37)31-19(27-11-13-4-5-18(26)39-13)10-16(28-31)14-6-8-30(12-17(32)15-7-9-38-29-15)22(34)20(14)21(33)23(35)36/h4-10,27H,11-12H2,1-3H3,(H,35,36)
• InChIKey: UXYKPXNISUZDGE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 153.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid (CID 130422999) is 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid is CC(C)(C)C(=O)n1nc(-c2ccn(CC(=O)c3ccsn3)c(=O)c2C(=O)C(=O)O)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid?

The InChIKey is UXYKPXNISUZDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O6S2/c1-25(2,3)24(37)31-19(27-11-13-4-5-18(26)39-13)10-16(28-31)14-6-8-30(12-17(32)15-7-9-38-29-15)22(34)20(14)21(33)23(35)36/h4-10,27H,11-12H2,1-3H3,(H,35,36).

What are the key properties of 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid?

2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid has a molecular weight of 588.07 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]-3-pyridinyl]-2-oxoacetic acid is sourced from PubChem (CID 130422999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).