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

C25H22FN3O5S2 — CID 157077108

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

6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (PubChem CID 157077108) has the molecular formula C25H22FN3O5S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
• PubChem CID: 157077108
• Molecular Formula: C25H22FN3O5S2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.10
• IUPAC Name: 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCC4CC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C25H22FN3O5S2/c26-21-6-8-24(35-21)36(33,34)14-19(30)9-16-3-7-22(28-13-16)29-23(31)11-17-10-18(27-12-15-1-2-15)4-5-20(17)25(29)32/h3-8,10,13,15,27H,1-2,9,11-12,14H2
• InChIKey: NSHZAKWZPQPNIQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
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 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?

The IUPAC name of 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (CID 157077108) is 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCC4CC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.

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

The InChIKey is NSHZAKWZPQPNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S2/c26-21-6-8-24(35-21)36(33,34)14-19(30)9-16-3-7-22(28-13-16)29-23(31)11-17-10-18(27-12-15-1-2-15)4-5-20(17)25(29)32/h3-8,10,13,15,27H,1-2,9,11-12,14H2.

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

6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione has a molecular weight of 527.60 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 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157077108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).