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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

C46H33Cl2N11O13S4 — CID 130423153

About 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 130423153) has the molecular formula C46H33Cl2N11O13S4 and a molecular weight of 1147.01 g/mol. Its IUPAC name is 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
• PubChem CID: 130423153
• Molecular Formula: C46H33Cl2N11O13S4
• Molecular Weight: 1147.01 g/mol
• Exact Mass: 1145.05
• IUPAC Name: 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
• SMILES: COC(=O)C(=O)Cn1cc(C(=O)O)c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccsn3)n2)cc1=O.Cc1cn(CC(=O)c2ncco2)c(=O)c(C(=O)O)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2cncs2)n1
• InChI: InChI=1S/C24H17ClN6O6S2.C22H16ClN5O7S2/c1-12-9-30(10-15(32)21-27-4-5-37-21)23(34)20(24(35)36)19(12)14-6-18(28-7-13-2-3-17(25)39-13)31(29-14)22(33)16-8-26-11-38-16;1-35-22(34)16(29)10-27-9-13(21(32)33)12(6-19(27)30)15-7-18(24-8-11-2-3-17(23)37-11)28(25-15)20(31)14-4-5-36-26-14/h2-6,8-9,11,28H,7,10H2,1H3,(H,35,36);2-7,9,24H,8,10H2,1H3,(H,32,33)
• InChIKey: ZGWAOLHJSRDQKV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 324.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.01
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The IUPAC name of 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (CID 130423153) is 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The canonical SMILES for 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is COC(=O)C(=O)Cn1cc(C(=O)O)c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccsn3)n2)cc1=O.Cc1cn(CC(=O)c2ncco2)c(=O)c(C(=O)O)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2cncs2)n1.

What is the InChIKey of 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The InChIKey is ZGWAOLHJSRDQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O6S2.C22H16ClN5O7S2/c1-12-9-30(10-15(32)21-27-4-5-37-21)23(34)20(24(35)36)19(12)14-6-18(28-7-13-2-3-17(25)39-13)31(29-14)22(33)16-8-26-11-38-16;1-35-22(34)16(29)10-27-9-13(21(32)33)12(6-19(27)30)15-7-18(24-8-11-2-3-17(23)37-11)28(25-15)20(31)14-4-5-36-26-14/h2-6,8-9,11,28H,7,10H2,1H3,(H,35,36);2-7,9,24H,8,10H2,1H3,(H,32,33).

What are the key properties of 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 1147.01 g/mol, XLogP of 6.69, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid;4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 130423153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).