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

C20H13ClFN3O4S2 — CID 142210175

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

1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 142210175) has the molecular formula C20H13ClFN3O4S2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 142210175
• Molecular Formula: C20H13ClFN3O4S2
• Molecular Weight: 477.93 g/mol
• Exact Mass: 477.00
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)cc1)NS(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C20H13ClFN3O4S2/c21-16-7-8-18(30-16)31(29)24-20(28)23-13-3-5-14(6-4-13)25-17(26)9-11-1-2-12(22)10-15(11)19(25)27/h1-8,10H,9H2,(H2,23,24,28)
• InChIKey: IVWXCRCIBVDTOL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 142210175) is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)cc1)NS(=O)c1ccc(Cl)s1.

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

The InChIKey is IVWXCRCIBVDTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O4S2/c21-16-7-8-18(30-16)31(29)24-20(28)23-13-3-5-14(6-4-13)25-17(26)9-11-1-2-12(22)10-15(11)19(25)27/h1-8,10H,9H2,(H2,23,24,28).

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

1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 477.93 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 142210175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).