3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one

C26H22ClFN4O4S2 — CID 158272510

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one (PubChem CID 158272510) has the molecular formula C26H22ClFN4O4S2 and a molecular weight of 573.07 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
• PubChem CID: 158272510
• Molecular Formula: C26H22ClFN4O4S2
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.08
• IUPAC Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
• SMILES: Cc1nc2cc(C3=NCCN3C)ccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F
• InChI: InChI=1S/C26H22ClFN4O4S2/c1-15-30-21-13-17(25-29-9-10-31(25)2)4-5-19(21)26(34)32(15)22-6-3-16(12-20(22)28)11-18(33)14-38(35,36)24-8-7-23(27)37-24/h3-8,12-13H,9-11,14H2,1-2H3
• InChIKey: JJWNTHLDAWVUAQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 101.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one?

The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one (CID 158272510) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one is Cc1nc2cc(C3=NCCN3C)ccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F.

What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one?

The InChIKey is JJWNTHLDAWVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O4S2/c1-15-30-21-13-17(25-29-9-10-31(25)2)4-5-19(21)26(34)32(15)22-6-3-16(12-20(22)28)11-18(33)14-38(35,36)24-8-7-23(27)37-24/h3-8,12-13H,9-11,14H2,1-2H3.

What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one?

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one has a molecular weight of 573.07 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one is sourced from PubChem (CID 158272510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).