2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile

C16H10ClN3S — CID 2017190

IUPAC2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile
SMILESN#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H10ClN3S/c17-12-6-7-14-13(10-12)15(11-4-2-1-3-5-11)20-16(19-14)21-9-8-18/h1-7,10H,9H2
InChIKeyGIKMVYOJYBVNFE-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.57
Rot. Bonds3

About 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile

2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile (PubChem CID 2017190) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile
PubChem CID2017190
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile
SMILESN#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H10ClN3S/c17-12-6-7-14-13(10-12)15(11-4-2-1-3-5-11)20-16(19-14)21-9-8-18/h1-7,10H,9H2
InChIKeyGIKMVYOJYBVNFE-UHFFFAOYSA-N
XLogP4.57
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile (CID 2017190) is 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile is N#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile?
The InChIKey is GIKMVYOJYBVNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-12-6-7-14-13(10-12)15(11-4-2-1-3-5-11)20-16(19-14)21-9-8-18/h1-7,10H,9H2.
What are the key properties of 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile?
2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile has a molecular weight of 311.80 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 2017190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).