2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide

C22H23N3O2S — CID 46623488

IUPAC2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1c(C)cccc1C
InChIInChI=1S/C22H23N3O2S/c1-5-13-23-20(26)16(4)28-22-24-18-12-7-6-11-17(18)21(27)25(22)19-14(2)9-8-10-15(19)3/h5-12,16H,1,13H2,2-4H3,(H,23,26)
InChIKeyUUWJCRXXQLTNJQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide

2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide (PubChem CID 46623488) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
PubChem CID46623488
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1c(C)cccc1C
InChIInChI=1S/C22H23N3O2S/c1-5-13-23-20(26)16(4)28-22-24-18-12-7-6-11-17(18)21(27)25(22)19-14(2)9-8-10-15(19)3/h5-12,16H,1,13H2,2-4H3,(H,23,26)
InChIKeyUUWJCRXXQLTNJQ-UHFFFAOYSA-N
XLogP3.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide 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

(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8851918
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
(2S)-N-cyclopentyl-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7501251
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 8882771
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235119
3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589494
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide (CID 46623488) is 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1c(C)cccc1C.
What is the InChIKey of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is UUWJCRXXQLTNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-5-13-23-20(26)16(4)28-22-24-18-12-7-6-11-17(18)21(27)25(22)19-14(2)9-8-10-15(19)3/h5-12,16H,1,13H2,2-4H3,(H,23,26).
What are the key properties of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 393.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 46623488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).