4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile

C19H17N3S — CID 156777240

IUPAC4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
SMILESCCSc1nc2ccccc2c(NCc2ccccc2)c1C#N
InChIInChI=1S/C19H17N3S/c1-2-23-19-16(12-20)18(15-10-6-7-11-17(15)22-19)21-13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3,(H,21,22)
InChIKeyWGHWGAKZANERQR-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.83
Rot. Bonds5

About 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile

4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile (PubChem CID 156777240) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
PubChem CID156777240
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
SMILESCCSc1nc2ccccc2c(NCc2ccccc2)c1C#N
InChIInChI=1S/C19H17N3S/c1-2-23-19-16(12-20)18(15-10-6-7-11-17(15)22-19)21-13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3,(H,21,22)
InChIKeyWGHWGAKZANERQR-UHFFFAOYSA-N
XLogP4.83
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile 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 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile?
The IUPAC name of 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile (CID 156777240) is 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile?
The canonical SMILES for 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile is CCSc1nc2ccccc2c(NCc2ccccc2)c1C#N.
What is the InChIKey of 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile?
The InChIKey is WGHWGAKZANERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S/c1-2-23-19-16(12-20)18(15-10-6-7-11-17(15)22-19)21-13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3,(H,21,22).
What are the key properties of 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile?
4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile has a molecular weight of 319.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 156777240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).