4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile

C20H15N3O2S — CID 2386839

IUPAC4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
SMILESC=CCn1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H15N3O2S/c1-2-11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-13-18(24)15-9-7-14(12-21)8-10-15/h2-10H,1,11,13H2
InChIKeyTWWHUSYZYMQRIQ-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.43
Rot. Bonds6

About 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile

4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile (PubChem CID 2386839) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
PubChem CID2386839
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
SMILESC=CCn1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H15N3O2S/c1-2-11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-13-18(24)15-9-7-14(12-21)8-10-15/h2-10H,1,11,13H2
InChIKeyTWWHUSYZYMQRIQ-UHFFFAOYSA-N
XLogP3.43
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile (CID 2386839) is 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile is C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile?
The InChIKey is TWWHUSYZYMQRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-2-11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-13-18(24)15-9-7-14(12-21)8-10-15/h2-10H,1,11,13H2.
What are the key properties of 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile?
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 2386839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).