2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione

C24H22FN3O5S2 — CID 157077107

About 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione (PubChem CID 157077107) has the molecular formula C24H22FN3O5S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 157077107
• Molecular Formula: C24H22FN3O5S2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.10
• IUPAC Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione
• SMILES: CCCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O
• InChI: InChI=1S/C24H22FN3O5S2/c1-2-9-26-17-4-5-19-16(11-17)12-22(30)28(24(19)31)21-7-3-15(13-27-21)10-18(29)14-35(32,33)23-8-6-20(25)34-23/h3-8,11,13,26H,2,9-10,12,14H2,1H3
• InChIKey: JOWOMWNCNRPZJE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione (CID 157077107) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione is CCCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.

What is the InChIKey of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is JOWOMWNCNRPZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S2/c1-2-9-26-17-4-5-19-16(11-17)12-22(30)28(24(19)31)21-7-3-15(13-27-21)10-18(29)14-35(32,33)23-8-6-20(25)34-23/h3-8,11,13,26H,2,9-10,12,14H2,1H3.

What are the key properties of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione?

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 515.59 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157077107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).