1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one

C23H24N2O4S — CID 78863058

About 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one

1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one (PubChem CID 78863058) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
• PubChem CID: 78863058
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCn1ccccc1=O)CC2
• InChI: InChI=1S/C23H24N2O4S/c1-28-18-14-16-8-12-25(22(27)9-11-24-10-4-3-7-21(24)26)23(20-6-5-13-30-20)17(16)15-19(18)29-2/h3-7,10,13-15,23H,8-9,11-12H2,1-2H3
• InChIKey: PJBDSTBMXFSVQX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one?

The IUPAC name of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one (CID 78863058) is 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one.

What is the SMILES notation for 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one?

The canonical SMILES for 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCn1ccccc1=O)CC2.

What is the InChIKey of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one?

The InChIKey is PJBDSTBMXFSVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-28-18-14-16-8-12-25(22(27)9-11-24-10-4-3-7-21(24)26)23(20-6-5-13-30-20)17(16)15-19(18)29-2/h3-7,10,13-15,23H,8-9,11-12H2,1-2H3.

What are the key properties of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one?

1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one has a molecular weight of 424.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 78863058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).