N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H22ClN3O2S — CID 8911153

IUPACN-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN3O2S/c1-3-4-12-23-19(26)13-28-21-24-17-10-6-5-8-15(17)20(27)25(21)18-11-7-9-16(22)14(18)2/h5-11H,3-4,12-13H2,1-2H3,(H,23,26)
InChIKeyZWTBNWAJGGNJDL-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.36
Rot. Bonds7

About N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 8911153) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID8911153
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN3O2S/c1-3-4-12-23-19(26)13-28-21-24-17-10-6-5-8-15(17)20(27)25(21)18-11-7-9-16(22)14(18)2/h5-11H,3-4,12-13H2,1-2H3,(H,23,26)
InChIKeyZWTBNWAJGGNJDL-UHFFFAOYSA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide 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-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23737595
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23994674
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 16532684
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16532634
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 16532628
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 23995737

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 8911153) is N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.
What is the InChIKey of N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ZWTBNWAJGGNJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-4-12-23-19(26)13-28-21-24-17-10-6-5-8-15(17)20(27)25(21)18-11-7-9-16(22)14(18)2/h5-11H,3-4,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 415.95 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 8911153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).