1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C21H15ClFN5O5S2 — CID 148677372

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 148677372) has the molecular formula C21H15ClFN5O5S2 and a molecular weight of 535.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• PubChem CID: 148677372
• Molecular Formula: C21H15ClFN5O5S2
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• SMILES: C=CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
• InChI: InChI=1S/C21H15ClFN5O5S2/c1-2-24-16-10-15-13(9-14(16)23)19(29)28(21(31)26-15)12-5-3-11(4-6-12)25-20(30)27-35(32,33)18-8-7-17(22)34-18/h2-10,24H,1H2,(H,26,31)(H2,25,27,30)
• InChIKey: QNOJHVLSXWUOAR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 148677372) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is C=CNc1cc2[nH]c(=O)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-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The InChIKey is QNOJHVLSXWUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O5S2/c1-2-24-16-10-15-13(9-14(16)23)19(29)28(21(31)26-15)12-5-3-11(4-6-12)25-20(30)27-35(32,33)18-8-7-17(22)34-18/h2-10,24H,1H2,(H,26,31)(H2,25,27,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 535.97 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 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-(ethenylamino)-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 148677372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).