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

C25H20ClFN4O4S2 — CID 159337807

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

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one (PubChem CID 159337807) has the molecular formula C25H20ClFN4O4S2 and a molecular weight of 559.04 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-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]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
• PubChem CID: 159337807
• Molecular Formula: C25H20ClFN4O4S2
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.06
• IUPAC Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
• SMILES: CN1CCN=C1c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1
• InChI: InChI=1S/C25H20ClFN4O4S2/c1-30-9-8-28-24(30)16-3-4-18-20(12-16)29-14-31(25(18)33)21-5-2-15(11-19(21)27)10-17(32)13-37(34,35)23-7-6-22(26)36-23/h2-7,11-12,14H,8-10,13H2,1H3
• InChIKey: OVOABWKFOADGSI-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 101.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	3.52
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]-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]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one (CID 159337807) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-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]-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]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one is CN1CCN=C1c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.

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

The InChIKey is OVOABWKFOADGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O4S2/c1-30-9-8-28-24(30)16-3-4-18-20(12-16)29-14-31(25(18)33)21-5-2-15(11-19(21)27)10-17(32)13-37(34,35)23-7-6-22(26)36-23/h2-7,11-12,14H,8-10,13H2,1H3.

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

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one has a molecular weight of 559.04 g/mol, XLogP of 3.52, 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]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one is sourced from PubChem (CID 159337807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).