2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C23H25N3O5S — CID 27944082

IUPAC2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O5S/c1-5-10-26-22(28)16-8-6-7-9-17(16)25-23(26)32-14-20(27)24-13-15-11-18(29-2)21(31-4)19(12-15)30-3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,24,27)
InChIKeyKHCRPYJGYLAISY-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.02
Rot. Bonds10

About 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 27944082) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID27944082
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O5S/c1-5-10-26-22(28)16-8-6-7-9-17(16)25-23(26)32-14-20(27)24-13-15-11-18(29-2)21(31-4)19(12-15)30-3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,24,27)
InChIKeyKHCRPYJGYLAISY-UHFFFAOYSA-N
XLogP3.02
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34436819
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27971803
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
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-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407347
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 36750875
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 33248390

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 27944082) is 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is KHCRPYJGYLAISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-5-10-26-22(28)16-8-6-7-9-17(16)25-23(26)32-14-20(27)24-13-15-11-18(29-2)21(31-4)19(12-15)30-3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,24,27).
What are the key properties of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 27944082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).