1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea

C22H17ClFN5O5S2 — CID 20799807

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea (PubChem CID 20799807) has the molecular formula C22H17ClFN5O5S2 and a molecular weight of 549.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea
• PubChem CID: 20799807
• Molecular Formula: C22H17ClFN5O5S2
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.03
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H17ClFN5O5S2/c23-18-7-8-19(35-18)36(33,34)28-21(31)26-12-4-6-17(15(24)9-12)29-20(30)14-5-3-13(25-11-1-2-11)10-16(14)27-22(29)32/h3-11,25H,1-2H2,(H,27,32)(H2,26,28,31)
• InChIKey: PPZGPXKPIQZRNZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	3.62
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-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea (CID 20799807) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is PPZGPXKPIQZRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O5S2/c23-18-7-8-19(35-18)36(33,34)28-21(31)26-12-4-6-17(15(24)9-12)29-20(30)14-5-3-13(25-11-1-2-11)10-16(14)27-22(29)32/h3-11,25H,1-2H2,(H,27,32)(H2,26,28,31).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea has a molecular weight of 549.99 g/mol, XLogP of 3.62, 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-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 20799807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).