4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide

C21H19N3O4S — CID 16537815

IUPAC4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H19N3O4S/c1-3-12-24-20(27)16-6-4-5-7-17(16)22-21(24)29-13-18(25)23-19(26)14-8-10-15(28-2)11-9-14/h3-11H,1,12-13H2,2H3,(H,23,25,26)
InChIKeyYCMJVKQVGHMJSL-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.64
Rot. Bonds7

About 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide

4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide (PubChem CID 16537815) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
PubChem CID16537815
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H19N3O4S/c1-3-12-24-20(27)16-6-4-5-7-17(16)22-21(24)29-13-18(25)23-19(26)14-8-10-15(28-2)11-9-14/h3-11H,1,12-13H2,2H3,(H,23,25,26)
InChIKeyYCMJVKQVGHMJSL-UHFFFAOYSA-N
XLogP2.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
4-methoxy-N'-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]benzohydrazide
CID 42089104
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
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-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
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 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide (CID 16537815) is 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide is C=CCn1c(SCC(=O)NC(=O)c2ccc(OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide?
The InChIKey is YCMJVKQVGHMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-12-24-20(27)16-6-4-5-7-17(16)22-21(24)29-13-18(25)23-19(26)14-8-10-15(28-2)11-9-14/h3-11H,1,12-13H2,2H3,(H,23,25,26).
What are the key properties of 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide?
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide has a molecular weight of 409.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide is sourced from PubChem (CID 16537815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).