N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C21H21N3O3S — CID 980221

IUPACN-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O3S/c1-3-13-24-20(26)17-7-5-6-8-18(17)23-21(24)28-14-19(25)22-15-9-11-16(12-10-15)27-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,22,25)
InChIKeyPUVZDONROQJLFI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.71
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 980221) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID980221
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O3S/c1-3-13-24-20(26)17-7-5-6-8-18(17)23-21(24)28-14-19(25)22-15-9-11-16(12-10-15)27-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,22,25)
InChIKeyPUVZDONROQJLFI-UHFFFAOYSA-N
XLogP3.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7428484
N-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzamide
CID 5061258
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 9407562
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 980221) is N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is PUVZDONROQJLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-13-24-20(26)17-7-5-6-8-18(17)23-21(24)28-14-19(25)22-15-9-11-16(12-10-15)27-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,22,25).
What are the key properties of N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 980221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).