2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide

C18H22N4O3S — CID 4813998

IUPAC2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
InChIInChI=1S/C18H22N4O3S/c1-4-9-19-17(25)21-15(23)11-26-18-20-14-8-6-5-7-13(14)16(24)22(18)10-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,19,21,23,25)
InChIKeyWJLNXIFDBQVHER-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.16
Rot. Bonds7

About 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide

2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 4813998) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID4813998
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
InChIInChI=1S/C18H22N4O3S/c1-4-9-19-17(25)21-15(23)11-26-18-20-14-8-6-5-7-13(14)16(24)22(18)10-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,19,21,23,25)
InChIKeyWJLNXIFDBQVHER-UHFFFAOYSA-N
XLogP2.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)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

N-(ethylcarbamoyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4014846
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4004415
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713138
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 4814186
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 9360621
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
methyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 9360664
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3149105
4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 2417850
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633631
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 2600171

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide (CID 4813998) is 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C.
What is the InChIKey of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is WJLNXIFDBQVHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-9-19-17(25)21-15(23)11-26-18-20-14-8-6-5-7-13(14)16(24)22(18)10-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,19,21,23,25).
What are the key properties of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 374.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 4813998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).