2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile

C12H11N3OS — CID 2865023

IUPAC2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile
SMILESCCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C12H11N3OS/c1-2-15-11(16)9-5-3-4-6-10(9)14-12(15)17-8-7-13/h3-6H,2,8H2,1H3
InChIKeyBAFJPSPIXWJWHH-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.03
Rot. Bonds3

About 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile (PubChem CID 2865023) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile
PubChem CID2865023
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile
SMILESCCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C12H11N3OS/c1-2-15-11(16)9-5-3-4-6-10(9)14-12(15)17-8-7-13/h3-6H,2,8H2,1H3
InChIKeyBAFJPSPIXWJWHH-UHFFFAOYSA-N
XLogP2.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile (CID 2865023) is 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile is CCn1c(SCC#N)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile?
The InChIKey is BAFJPSPIXWJWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-2-15-11(16)9-5-3-4-6-10(9)14-12(15)17-8-7-13/h3-6H,2,8H2,1H3.
What are the key properties of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile?
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 2865023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).