[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea

C25H27N3O4S — CID 55523420

About [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea

[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea (PubChem CID 55523420) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea.

Molecular Properties

• Compound Name: [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
• PubChem CID: 55523420
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC(NC(N)=O)c1cccs1)CC2
• InChI: InChI=1S/C25H27N3O4S/c1-31-20-13-17-10-11-28(23(29)15-19(27-25(26)30)22-9-6-12-33-22)24(16-7-4-3-5-8-16)18(17)14-21(20)32-2/h3-9,12-14,19,24H,10-11,15H2,1-2H3,(H3,26,27,30)
• InChIKey: YPWFBDRFEBMUFO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?

The IUPAC name of [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea (CID 55523420) is [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea.

What is the SMILES notation for [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?

The canonical SMILES for [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC(NC(N)=O)c1cccs1)CC2.

What is the InChIKey of [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?

The InChIKey is YPWFBDRFEBMUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-31-20-13-17-10-11-28(23(29)15-19(27-25(26)30)22-9-6-12-33-22)24(16-7-4-3-5-8-16)18(17)14-21(20)32-2/h3-9,12-14,19,24H,10-11,15H2,1-2H3,(H3,26,27,30).

What are the key properties of [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?

[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea has a molecular weight of 465.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 55523420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).