1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C22H25N3O4S — CID 38031071

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 38031071) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• PubChem CID: 38031071
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• SMILES: CCOc1cc2c(cc1OCC)CN(C(=O)CCc1nnc(-c3ccsc3)o1)CC2
• InChI: InChI=1S/C22H25N3O4S/c1-3-27-18-11-15-7-9-25(13-17(15)12-19(18)28-4-2)21(26)6-5-20-23-24-22(29-20)16-8-10-30-14-16/h8,10-12,14H,3-7,9,13H2,1-2H3
• InChIKey: BALYYPHLWZKWHQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 38031071) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is CCOc1cc2c(cc1OCC)CN(C(=O)CCc1nnc(-c3ccsc3)o1)CC2.

What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

The InChIKey is BALYYPHLWZKWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-27-18-11-15-7-9-25(13-17(15)12-19(18)28-4-2)21(26)6-5-20-23-24-22(29-20)16-8-10-30-14-16/h8,10-12,14H,3-7,9,13H2,1-2H3.

What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 427.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 38031071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).