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

C27H19Cl2N5O5S2 — CID 145048411

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

methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate (PubChem CID 145048411) has the molecular formula C27H19Cl2N5O5S2 and a molecular weight of 628.52 g/mol. Its IUPAC name is methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate
• PubChem CID: 145048411
• Molecular Formula: C27H19Cl2N5O5S2
• Molecular Weight: 628.52 g/mol
• Exact Mass: 627.02
• IUPAC Name: methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3Cl)n2)n(CC(=O)c2ccsn2)c(=O)c1
• InChI: InChI=1S/C27H19Cl2N5O5S2/c1-39-27(38)15-10-21(33(25(36)11-15)14-22(35)19-8-9-40-32-19)20-12-24(30-13-16-6-7-23(29)41-16)34(31-20)26(37)17-4-2-3-5-18(17)28/h2-12,30H,13-14H2,1H3
• InChIKey: WCUREUDMAUVOCT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate (CID 145048411) is methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate.

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

The canonical SMILES for methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate is COC(=O)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3Cl)n2)n(CC(=O)c2ccsn2)c(=O)c1.

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

The InChIKey is WCUREUDMAUVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N5O5S2/c1-39-27(38)15-10-21(33(25(36)11-15)14-22(35)19-8-9-40-32-19)20-12-24(30-13-16-6-7-23(29)41-16)34(31-20)26(37)17-4-2-3-5-18(17)28/h2-12,30H,13-14H2,1H3.

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

methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate has a molecular weight of 628.52 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 145048411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).