2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile

C21H22N2O2S — CID 15587186

IUPAC2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile
SMILESCCOc1cc2c(cc1OCC)C(C(C#N)Sc1ccccc1)=NCC2
InChIInChI=1S/C21H22N2O2S/c1-3-24-18-12-15-10-11-23-21(17(15)13-19(18)25-4-2)20(14-22)26-16-8-6-5-7-9-16/h5-9,12-13,20H,3-4,10-11H2,1-2H3
InChIKeyQLADJNVEJRPKHR-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.51
Rot. Bonds7

About 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile

2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile (PubChem CID 15587186) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile.

Molecular Properties

Compound Name2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile
PubChem CID15587186
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile
SMILESCCOc1cc2c(cc1OCC)C(C(C#N)Sc1ccccc1)=NCC2
InChIInChI=1S/C21H22N2O2S/c1-3-24-18-12-15-10-11-23-21(17(15)13-19(18)25-4-2)20(14-22)26-16-8-6-5-7-9-16/h5-9,12-13,20H,3-4,10-11H2,1-2H3
InChIKeyQLADJNVEJRPKHR-UHFFFAOYSA-N
XLogP4.51
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile?
The IUPAC name of 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile (CID 15587186) is 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile.
What is the SMILES notation for 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile?
The canonical SMILES for 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile is CCOc1cc2c(cc1OCC)C(C(C#N)Sc1ccccc1)=NCC2.
What is the InChIKey of 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile?
The InChIKey is QLADJNVEJRPKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-24-18-12-15-10-11-23-21(17(15)13-19(18)25-4-2)20(14-22)26-16-8-6-5-7-9-16/h5-9,12-13,20H,3-4,10-11H2,1-2H3.
What are the key properties of 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile?
2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile has a molecular weight of 366.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile is sourced from PubChem (CID 15587186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).