methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate

C23H18ClN5O7S2 — CID 118960000

About methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate

methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate (PubChem CID 118960000) has the molecular formula C23H18ClN5O7S2 and a molecular weight of 576.01 g/mol. Its IUPAC name is methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate
• PubChem CID: 118960000
• Molecular Formula: C23H18ClN5O7S2
• Molecular Weight: 576.01 g/mol
• Exact Mass: 575.03
• IUPAC Name: methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate
• SMILES: COC(=O)C(=O)Cn1cc(C(=O)OC)c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccsn3)n2)cc1=O
• InChI: InChI=1S/C23H18ClN5O7S2/c1-35-22(33)14-10-28(11-17(30)23(34)36-2)20(31)7-13(14)16-8-19(25-9-12-3-4-18(24)38-12)29(26-16)21(32)15-5-6-37-27-15/h3-8,10,25H,9,11H2,1-2H3
• InChIKey: HCDWSPNRRFBDMI-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 151.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate?

The IUPAC name of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate (CID 118960000) is methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate.

What is the SMILES notation for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate?

The canonical SMILES for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate is COC(=O)C(=O)Cn1cc(C(=O)OC)c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccsn3)n2)cc1=O.

What is the InChIKey of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate?

The InChIKey is HCDWSPNRRFBDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O7S2/c1-35-22(33)14-10-28(11-17(30)23(34)36-2)20(31)7-13(14)16-8-19(25-9-12-3-4-18(24)38-12)29(26-16)21(32)15-5-6-37-27-15/h3-8,10,25H,9,11H2,1-2H3.

What are the key properties of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate?

methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate has a molecular weight of 576.01 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-3-carbonyl)pyrazol-3-yl]-1-(3-methoxy-2,3-dioxopropyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 118960000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).