1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea

C20H14ClFIN5O4S2 — CID 67966461

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea (PubChem CID 67966461) has the molecular formula C20H14ClFIN5O4S2 and a molecular weight of 633.85 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
• PubChem CID: 67966461
• Molecular Formula: C20H14ClFIN5O4S2
• Molecular Weight: 633.85 g/mol
• Exact Mass: 632.92
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)cnc2c1
• InChI: InChI=1S/C20H14ClFIN5O4S2/c1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(22)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(21)33-17/h2-9,24H,1H3,(H2,26,27,30)
• InChIKey: PDJCCHKDAFPIRN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.85
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea (CID 67966461) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)cnc2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?

The InChIKey is PDJCCHKDAFPIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFIN5O4S2/c1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(22)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(21)33-17/h2-9,24H,1H3,(H2,26,27,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea has a molecular weight of 633.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-5-iodo-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 67966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).