3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one

C23H17ClFN3O4S2 — CID 159337806

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one (PubChem CID 159337806) has the molecular formula C23H17ClFN3O4S2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one
• PubChem CID: 159337806
• Molecular Formula: C23H17ClFN3O4S2
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.03
• IUPAC Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one
• SMILES: O=C(Cc1ccc(-n2cnc3cc4c(cc3c2=O)CCN4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H17ClFN3O4S2/c24-21-3-4-22(33-21)34(31,32)11-15(29)7-13-1-2-20(17(25)8-13)28-12-27-19-10-18-14(5-6-26-18)9-16(19)23(28)30/h1-4,8-10,12,26H,5-7,11H2
• InChIKey: WTSOTWBUJFITDJ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one?

The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one (CID 159337806) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one.

What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one?

The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one is O=C(Cc1ccc(-n2cnc3cc4c(cc3c2=O)CCN4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one?

The InChIKey is WTSOTWBUJFITDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4S2/c24-21-3-4-22(33-21)34(31,32)11-15(29)7-13-1-2-20(17(25)8-13)28-12-27-19-10-18-14(5-6-26-18)9-16(19)23(28)30/h1-4,8-10,12,26H,5-7,11H2.

What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one?

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one has a molecular weight of 517.99 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one is sourced from PubChem (CID 159337806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).