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

C28H29FN4O5S2 — CID 157077110

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

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (PubChem CID 157077110) has the molecular formula C28H29FN4O5S2 and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 157077110
• Molecular Formula: C28H29FN4O5S2
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.16
• IUPAC Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C28H29FN4O5S2/c29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-13-32-11-2-1-3-12-32/h4-9,15,17,30H,1-3,10-14,16,18H2
• InChIKey: REMMHWIQUOQVME-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (CID 157077110) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)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-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is REMMHWIQUOQVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5S2/c29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-13-32-11-2-1-3-12-32/h4-9,15,17,30H,1-3,10-14,16,18H2.

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

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 584.70 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157077110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).