1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea

C27H21ClN4O4S2 — CID 10231468

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea (PubChem CID 10231468) has the molecular formula C27H21ClN4O4S2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
• PubChem CID: 10231468
• Molecular Formula: C27H21ClN4O4S2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.07
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(-c3ccccc3)c2c1
• InChI: InChI=1S/C27H21ClN4O4S2/c1-29-19-9-12-21-22(15-19)23(17-5-3-2-4-6-17)16-32(26(21)33)20-10-7-18(8-11-20)30-27(34)31-38(35,36)25-14-13-24(28)37-25/h2-16,29H,1H3,(H2,30,31,34)
• InChIKey: MUBLTXCKFSTXHK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea (CID 10231468) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(-c3ccccc3)c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea?

The InChIKey is MUBLTXCKFSTXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O4S2/c1-29-19-9-12-21-22(15-19)23(17-5-3-2-4-6-17)16-32(26(21)33)20-10-7-18(8-11-20)30-27(34)31-38(35,36)25-14-13-24(28)37-25/h2-16,29H,1H3,(H2,30,31,34).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea has a molecular weight of 565.08 g/mol, XLogP of 5.92, 6 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-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 10231468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).