2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate

C13H11N2O3S- — CID 6943444

IUPAC2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C13H12N2O3S/c1-2-7-15-12(18)9-5-3-4-6-10(9)14-13(15)19-8-11(16)17/h2-6H,1,7-8H2,(H,16,17)/p-1
InChIKeyTXJYLJLBDUXVPK-UHFFFAOYSA-M
MW275.31 g/mol
LogP0.42
Rot. Bonds5

About 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate (PubChem CID 6943444) has the molecular formula C13H11N2O3S- and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
PubChem CID6943444
Molecular FormulaC13H11N2O3S-
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C13H12N2O3S/c1-2-7-15-12(18)9-5-3-4-6-10(9)14-13(15)19-8-11(16)17/h2-6H,1,7-8H2,(H,16,17)/p-1
InChIKeyTXJYLJLBDUXVPK-UHFFFAOYSA-M
XLogP0.42
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.42
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

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-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592
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
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026
2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetate
CID 7501750
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680340
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344
N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 41255152

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
The IUPAC name of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate (CID 6943444) is 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate is C=CCn1c(SCC(=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
The InChIKey is TXJYLJLBDUXVPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O3S/c1-2-7-15-12(18)9-5-3-4-6-10(9)14-13(15)19-8-11(16)17/h2-6H,1,7-8H2,(H,16,17)/p-1.
What are the key properties of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate has a molecular weight of 275.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 6943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).