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

C28H29FN4O6S2 — CID 158136152

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

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione (PubChem CID 158136152) has the molecular formula C28H29FN4O6S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 158136152
• Molecular Formula: C28H29FN4O6S2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.15
• IUPAC Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C28H29FN4O6S2/c29-24-5-7-27(40-24)41(37,38)18-22(34)14-19-2-6-25(31-17-19)33-26(35)16-20-15-21(3-4-23(20)28(33)36)30-8-1-9-32-10-12-39-13-11-32/h2-7,15,17,30H,1,8-14,16,18H2
• InChIKey: OHKZXIZXDUIVPY-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione (CID 158136152) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.

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

The InChIKey is OHKZXIZXDUIVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O6S2/c29-24-5-7-27(40-24)41(37,38)18-22(34)14-19-2-6-25(31-17-19)33-26(35)16-20-15-21(3-4-23(20)28(33)36)30-8-1-9-32-10-12-39-13-11-32/h2-7,15,17,30H,1,8-14,16,18H2.

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

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 600.69 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3-morpholin-4-ylpropylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 158136152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).