5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine

C15H16N2OS — CID 106430516

IUPAC5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine
SMILESC#CCSCCNc1nccc2c(OC)cccc12
InChIInChI=1S/C15H16N2OS/c1-3-10-19-11-9-17-15-13-5-4-6-14(18-2)12(13)7-8-16-15/h1,4-8H,9-11H2,2H3,(H,16,17)
InChIKeyBUMRIXXHDGMZHO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.02
Rot. Bonds6

About 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine

5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine (PubChem CID 106430516) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine
PubChem CID106430516
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine
SMILESC#CCSCCNc1nccc2c(OC)cccc12
InChIInChI=1S/C15H16N2OS/c1-3-10-19-11-9-17-15-13-5-4-6-14(18-2)12(13)7-8-16-15/h1,4-8H,9-11H2,2H3,(H,16,17)
InChIKeyBUMRIXXHDGMZHO-UHFFFAOYSA-N
XLogP3.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine?
The IUPAC name of 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine (CID 106430516) is 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine.
What is the SMILES notation for 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine?
The canonical SMILES for 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine is C#CCSCCNc1nccc2c(OC)cccc12.
What is the InChIKey of 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine?
The InChIKey is BUMRIXXHDGMZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-10-19-11-9-17-15-13-5-4-6-14(18-2)12(13)7-8-16-15/h1,4-8H,9-11H2,2H3,(H,16,17).
What are the key properties of 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine?
5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine has a molecular weight of 272.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine is sourced from PubChem (CID 106430516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).