4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride

C20H20ClN3S — CID 13200256

IUPAC4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride
SMILESCN(C)CCSc1nc2ccccc2cc1-c1ccc(C#N)cc1.Cl
InChIInChI=1S/C20H19N3S.ClH/c1-23(2)11-12-24-20-18(16-9-7-15(14-21)8-10-16)13-17-5-3-4-6-19(17)22-20;/h3-10,13H,11-12H2,1-2H3;1H
InChIKeyABOBBQNDTHXHOK-UHFFFAOYSA-N
MW369.92 g/mol
LogP4.85
Rot. Bonds5

About 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride

4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride (PubChem CID 13200256) has the molecular formula C20H20ClN3S and a molecular weight of 369.92 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride
PubChem CID13200256
Molecular FormulaC20H20ClN3S
Molecular Weight369.92 g/mol
Exact Mass369.11
IUPAC Name4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride
SMILESCN(C)CCSc1nc2ccccc2cc1-c1ccc(C#N)cc1.Cl
InChIInChI=1S/C20H19N3S.ClH/c1-23(2)11-12-24-20-18(16-9-7-15(14-21)8-10-16)13-17-5-3-4-6-19(17)22-20;/h3-10,13H,11-12H2,1-2H3;1H
InChIKeyABOBBQNDTHXHOK-UHFFFAOYSA-N
XLogP4.85
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride (CID 13200256) is 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride is CN(C)CCSc1nc2ccccc2cc1-c1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride?
The InChIKey is ABOBBQNDTHXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S.ClH/c1-23(2)11-12-24-20-18(16-9-7-15(14-21)8-10-16)13-17-5-3-4-6-19(17)22-20;/h3-10,13H,11-12H2,1-2H3;1H.
What are the key properties of 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride?
4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride has a molecular weight of 369.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethylsulfanyl]quinolin-3-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 13200256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).