2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile

C17H12ClN3S — CID 46934391

IUPAC2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile
SMILESCc1ccc(-c2nc(SCC#N)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C17H12ClN3S/c1-11-2-4-12(5-3-11)16-20-15-7-6-13(18)10-14(15)17(21-16)22-9-8-19/h2-7,10H,9H2,1H3
InChIKeyIYTAOWJDLVIVSY-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.87
Rot. Bonds3

About 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile

2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile (PubChem CID 46934391) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile
PubChem CID46934391
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile
SMILESCc1ccc(-c2nc(SCC#N)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C17H12ClN3S/c1-11-2-4-12(5-3-11)16-20-15-7-6-13(18)10-14(15)17(21-16)22-9-8-19/h2-7,10H,9H2,1H3
InChIKeyIYTAOWJDLVIVSY-UHFFFAOYSA-N
XLogP4.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile?
The IUPAC name of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile (CID 46934391) is 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile is Cc1ccc(-c2nc(SCC#N)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile?
The InChIKey is IYTAOWJDLVIVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c1-11-2-4-12(5-3-11)16-20-15-7-6-13(18)10-14(15)17(21-16)22-9-8-19/h2-7,10H,9H2,1H3.
What are the key properties of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile?
2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile has a molecular weight of 325.82 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetonitrile is sourced from PubChem (CID 46934391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).