7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile

C17H14ClN3S — CID 71579334

IUPAC7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile
SMILESCC(C)Nc1c(C#N)cnc2cc(-c3ccc(Cl)s3)ccc12
InChIInChI=1S/C17H14ClN3S/c1-10(2)21-17-12(8-19)9-20-14-7-11(3-4-13(14)17)15-5-6-16(18)22-15/h3-7,9-10H,1-2H3,(H,20,21)
InChIKeyDXAKWAFYSZBZEE-UHFFFAOYSA-N
MW327.84 g/mol
LogP5.31
Rot. Bonds3

About 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile

7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile (PubChem CID 71579334) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile
PubChem CID71579334
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile
SMILESCC(C)Nc1c(C#N)cnc2cc(-c3ccc(Cl)s3)ccc12
InChIInChI=1S/C17H14ClN3S/c1-10(2)21-17-12(8-19)9-20-14-7-11(3-4-13(14)17)15-5-6-16(18)22-15/h3-7,9-10H,1-2H3,(H,20,21)
InChIKeyDXAKWAFYSZBZEE-UHFFFAOYSA-N
XLogP5.31
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.84
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-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 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile?
The IUPAC name of 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile (CID 71579334) is 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile?
The canonical SMILES for 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile is CC(C)Nc1c(C#N)cnc2cc(-c3ccc(Cl)s3)ccc12.
What is the InChIKey of 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile?
The InChIKey is DXAKWAFYSZBZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c1-10(2)21-17-12(8-19)9-20-14-7-11(3-4-13(14)17)15-5-6-16(18)22-15/h3-7,9-10H,1-2H3,(H,20,21).
What are the key properties of 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile?
7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile has a molecular weight of 327.84 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 71579334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).