1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea

C22H17ClF3N5O4S2 — CID 20799701

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea (PubChem CID 20799701) has the molecular formula C22H17ClF3N5O4S2 and a molecular weight of 571.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea
• PubChem CID: 20799701
• Molecular Formula: C22H17ClF3N5O4S2
• Molecular Weight: 571.99 g/mol
• Exact Mass: 571.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea
• SMILES: Cc1nc2cc(NCC(F)(F)F)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C22H17ClF3N5O4S2/c1-12-28-17-10-14(27-11-22(24,25)26)4-7-16(17)20(32)31(12)15-5-2-13(3-6-15)29-21(33)30-37(34,35)19-9-8-18(23)36-19/h2-10,27H,11H2,1H3,(H2,29,30,33)
• InChIKey: ZOKVLHBBDKWYFL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea (CID 20799701) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea is Cc1nc2cc(NCC(F)(F)F)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The InChIKey is ZOKVLHBBDKWYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O4S2/c1-12-28-17-10-14(27-11-22(24,25)26)4-7-16(17)20(32)31(12)15-5-2-13(3-6-15)29-21(33)30-37(34,35)19-9-8-18(23)36-19/h2-10,27H,11H2,1H3,(H2,29,30,33).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea has a molecular weight of 571.99 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 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-[2-methyl-4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 20799701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).