1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

C21H16ClN3O7S3 — CID 67966427

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 67966427) has the molecular formula C21H16ClN3O7S3 and a molecular weight of 554.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 67966427
• Molecular Formula: C21H16ClN3O7S3
• Molecular Weight: 554.03 g/mol
• Exact Mass: 552.98
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: CS(=O)(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2
• InChI: InChI=1S/C21H16ClN3O7S3/c1-34(29,30)15-7-2-12-10-18(26)25(20(27)16(12)11-15)14-5-3-13(4-6-14)23-21(28)24-35(31,32)19-9-8-17(22)33-19/h2-9,11H,10H2,1H3,(H2,23,24,28)
• InChIKey: ZFRBNJQWYKCMGQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 67966427) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is CS(=O)(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The InChIKey is ZFRBNJQWYKCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O7S3/c1-34(29,30)15-7-2-12-10-18(26)25(20(27)16(12)11-15)14-5-3-13(4-6-14)23-21(28)24-35(31,32)19-9-8-17(22)33-19/h2-9,11H,10H2,1H3,(H2,23,24,28).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 554.03 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 67966427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).