1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea

C21H15ClFIN4O4S2 — CID 69204458

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (PubChem CID 69204458) has the molecular formula C21H15ClFIN4O4S2 and a molecular weight of 632.86 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
• PubChem CID: 69204458
• Molecular Formula: C21H15ClFIN4O4S2
• Molecular Weight: 632.86 g/mol
• Exact Mass: 631.93
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
• SMILES: CNc1cc2cc(I)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
• InChI: InChI=1S/C21H15ClFIN4O4S2/c1-25-16-8-11-9-18(24)28(20(29)14(11)10-15(16)23)13-4-2-12(3-5-13)26-21(30)27-34(31,32)19-7-6-17(22)33-19/h2-10,25H,1H3,(H2,26,27,30)
• InChIKey: FAORCVAJKYMEOE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (CID 69204458) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is CNc1cc2cc(I)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

The InChIKey is FAORCVAJKYMEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFIN4O4S2/c1-25-16-8-11-9-18(24)28(20(29)14(11)10-15(16)23)13-4-2-12(3-5-13)26-21(30)27-34(31,32)19-7-6-17(22)33-19/h2-10,25H,1H3,(H2,26,27,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea has a molecular weight of 632.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 69204458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).