2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione

C29H29ClFN3O5S2 — CID 159442001

About 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione

2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione (PubChem CID 159442001) has the molecular formula C29H29ClFN3O5S2 and a molecular weight of 618.15 g/mol. Its IUPAC name is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 159442001
• Molecular Formula: C29H29ClFN3O5S2
• Molecular Weight: 618.15 g/mol
• Exact Mass: 617.12
• IUPAC Name: 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C29H29ClFN3O5S2/c30-26-8-9-28(40-26)41(38,39)18-22(35)14-19-4-7-25(24(31)15-19)34-27(36)17-20-16-21(5-6-23(20)29(34)37)32-10-3-13-33-11-1-2-12-33/h4-9,15-16,32H,1-3,10-14,17-18H2
• InChIKey: SXAMNSXDGDZXSN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.15
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione (CID 159442001) is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is SXAMNSXDGDZXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O5S2/c30-26-8-9-28(40-26)41(38,39)18-22(35)14-19-4-7-25(24(31)15-19)34-27(36)17-20-16-21(5-6-23(20)29(34)37)32-10-3-13-33-11-1-2-12-33/h4-9,15-16,32H,1-3,10-14,17-18H2.

What are the key properties of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 618.15 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).