1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea

C21H15ClIN3O5S2 — CID 71072475

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea (PubChem CID 71072475) has the molecular formula C21H15ClIN3O5S2 and a molecular weight of 615.86 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea
• PubChem CID: 71072475
• Molecular Formula: C21H15ClIN3O5S2
• Molecular Weight: 615.86 g/mol
• Exact Mass: 614.92
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea
• SMILES: COc1ccc2[nH]cc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)c(=O)c2c1
• InChI: InChI=1S/C21H15ClIN3O5S2/c1-31-12-3-5-17-14(9-12)20(27)15(10-24-17)13-4-2-11(8-16(13)23)25-21(28)26-33(29,30)19-7-6-18(22)32-19/h2-10H,1H3,(H,24,27)(H2,25,26,28)
• InChIKey: SWFVYMDYJHJVHJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea (CID 71072475) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea is COc1ccc2[nH]cc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)c(=O)c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?

The InChIKey is SWFVYMDYJHJVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClIN3O5S2/c1-31-12-3-5-17-14(9-12)20(27)15(10-24-17)13-4-2-11(8-16(13)23)25-21(28)26-33(29,30)19-7-6-18(22)32-19/h2-10H,1H3,(H,24,27)(H2,25,26,28).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea has a molecular weight of 615.86 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-(6-methoxy-4-oxo-1H-quinolin-3-yl)phenyl]urea is sourced from PubChem (CID 71072475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).