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

C20H14ClN3O5S2 — CID 20799652

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 20799652) has the molecular formula C20H14ClN3O5S2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 20799652
• Molecular Formula: C20H14ClN3O5S2
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.01
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C20H14ClN3O5S2/c21-16-9-10-18(30-16)31(28,29)23-20(27)22-13-5-7-14(8-6-13)24-17(25)11-12-3-1-2-4-15(12)19(24)26/h1-10H,11H2,(H2,22,23,27)
• InChIKey: VIZNTSKUZJUTIX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 20799652) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is VIZNTSKUZJUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5S2/c21-16-9-10-18(30-16)31(28,29)23-20(27)22-13-5-7-14(8-6-13)24-17(25)11-12-3-1-2-4-15(12)19(24)26/h1-10H,11H2,(H2,22,23,27).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 475.94 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 20799652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).