3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

C21H30N2O2S — CID 4037736

About 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 4037736) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 4037736
• Molecular Formula: C21H30N2O2S
• Molecular Weight: 374.55 g/mol
• Exact Mass: 374.20
• IUPAC Name: 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: CCc1ccc(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)s1
• InChI: InChI=1S/C21H30N2O2S/c1-5-16-7-8-20(26-16)21-17-14-19(25-12-6-11-23(2)3)18(24-4)13-15(17)9-10-22-21/h7-8,13-14,21-22H,5-6,9-12H2,1-4H3
• InChIKey: OOMIGFBZFQSFJB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 4037736) is 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is CCc1ccc(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)s1.

What is the InChIKey of 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The InChIKey is OOMIGFBZFQSFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-5-16-7-8-20(26-16)21-17-14-19(25-12-6-11-23(2)3)18(24-4)13-15(17)9-10-22-21/h7-8,13-14,21-22H,5-6,9-12H2,1-4H3.

What are the key properties of 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 374.55 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 4037736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).