methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate

C26H26ClN5O5S2 — CID 145048315

About methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate

methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate (PubChem CID 145048315) has the molecular formula C26H26ClN5O5S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate
• PubChem CID: 145048315
• Molecular Formula: C26H26ClN5O5S2
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.11
• IUPAC Name: methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cc(-c2cc(N(C)Cc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c(=O)n(CC(=O)c2cnsc2)c1
• InChI: InChI=1S/C26H26ClN5O5S2/c1-26(2,3)25(36)32-22(30(4)12-17-6-7-21(27)39-17)9-19(29-32)18-8-15(24(35)37-5)11-31(23(18)34)13-20(33)16-10-28-38-14-16/h6-11,14H,12-13H2,1-5H3
• InChIKey: ASEKZWOZYWWBHY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 116.39 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate (CID 145048315) is methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate is COC(=O)c1cc(-c2cc(N(C)Cc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c(=O)n(CC(=O)c2cnsc2)c1.

What is the InChIKey of methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate?

The InChIKey is ASEKZWOZYWWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5S2/c1-26(2,3)25(36)32-22(30(4)12-17-6-7-21(27)39-17)9-19(29-32)18-8-15(24(35)37-5)11-31(23(18)34)13-20(33)16-10-28-38-14-16/h6-11,14H,12-13H2,1-5H3.

What are the key properties of methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate?

methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate has a molecular weight of 588.11 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 145048315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).