6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one

C24H18ClFN2O4S2 — CID 159072417

About 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one

6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one (PubChem CID 159072417) has the molecular formula C24H18ClFN2O4S2 and a molecular weight of 517.00 g/mol. Its IUPAC name is 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one
• PubChem CID: 159072417
• Molecular Formula: C24H18ClFN2O4S2
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.04
• IUPAC Name: 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one
• SMILES: O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H18ClFN2O4S2/c25-22-3-4-23(33-22)34(31,32)13-17(29)9-14-1-2-21(19(26)10-14)28-8-6-15-12-20-16(5-7-27-20)11-18(15)24(28)30/h1-4,6,8,10-12,27H,5,7,9,13H2
• InChIKey: YJXNNOMYXNPVDE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one?

The IUPAC name of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one (CID 159072417) is 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one.

What is the SMILES notation for 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one?

The canonical SMILES for 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one is O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one?

The InChIKey is YJXNNOMYXNPVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S2/c25-22-3-4-23(33-22)34(31,32)13-17(29)9-14-1-2-21(19(26)10-14)28-8-6-15-12-20-16(5-7-27-20)11-18(15)24(28)30/h1-4,6,8,10-12,27H,5,7,9,13H2.

What are the key properties of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one?

6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one has a molecular weight of 517.00 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one is sourced from PubChem (CID 159072417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).