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

C24H20FN3O5S2 — CID 159051735

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

6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (PubChem CID 159051735) has the molecular formula C24H20FN3O5S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
• PubChem CID: 159051735
• Molecular Formula: C24H20FN3O5S2
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.08
• IUPAC Name: 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C24H20FN3O5S2/c25-20-6-8-23(34-20)35(32,33)13-18(29)9-14-1-7-21(26-12-14)28-22(30)11-15-10-17(27-16-2-3-16)4-5-19(15)24(28)31/h1,4-8,10,12,16,27H,2-3,9,11,13H2
• InChIKey: MUOWURZNTNNOTK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.17
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 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?

The IUPAC name of 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (CID 159051735) is 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.

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

The InChIKey is MUOWURZNTNNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S2/c25-20-6-8-23(34-20)35(32,33)13-18(29)9-14-1-7-21(26-12-14)28-22(30)11-15-10-17(27-16-2-3-16)4-5-19(15)24(28)31/h1,4-8,10,12,16,27H,2-3,9,11,13H2.

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

6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione has a molecular weight of 513.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159051735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).