1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one

C26H25ClN2O4S — CID 43032465

About 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one

1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one (PubChem CID 43032465) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one
• PubChem CID: 43032465
• Molecular Formula: C26H25ClN2O4S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.12
• IUPAC Name: 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(Cl)c(N3CCCC3=O)c1)CC2
• InChI: InChI=1S/C26H25ClN2O4S/c1-32-21-14-16-9-11-29(25(23-5-4-12-34-23)18(16)15-22(21)33-2)26(31)17-7-8-19(27)20(13-17)28-10-3-6-24(28)30/h4-5,7-8,12-15,25H,3,6,9-11H2,1-2H3
• InChIKey: SLGMGIUSKQFQMW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one (CID 43032465) is 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(Cl)c(N3CCCC3=O)c1)CC2.

What is the InChIKey of 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one?

The InChIKey is SLGMGIUSKQFQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-32-21-14-16-9-11-29(25(23-5-4-12-34-23)18(16)15-22(21)33-2)26(31)17-7-8-19(27)20(13-17)28-10-3-6-24(28)30/h4-5,7-8,12-15,25H,3,6,9-11H2,1-2H3.

What are the key properties of 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one?

1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one has a molecular weight of 497.02 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 43032465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).