2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

C28H27Cl2N3O5S2 — CID 157131563

About 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (PubChem CID 157131563) has the molecular formula C28H27Cl2N3O5S2 and a molecular weight of 620.58 g/mol. Its IUPAC name is 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 157131563
• Molecular Formula: C28H27Cl2N3O5S2
• Molecular Weight: 620.58 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C28H27Cl2N3O5S2/c29-24-16-26(39-27(24)30)40(37,38)17-22(34)13-18-3-6-21(7-4-18)33-25(35)15-19-14-20(5-8-23(19)28(33)36)31-9-12-32-10-1-2-11-32/h3-8,14,16,31H,1-2,9-13,15,17H2
• InChIKey: DFVCBNZGMTYYOB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	4.88
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-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (CID 157131563) is 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is DFVCBNZGMTYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5S2/c29-24-16-26(39-27(24)30)40(37,38)17-22(34)13-18-3-6-21(7-4-18)33-25(35)15-19-14-20(5-8-23(19)28(33)36)31-9-12-32-10-1-2-11-32/h3-8,14,16,31H,1-2,9-13,15,17H2.

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

2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 620.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157131563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).