N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

C19H18ClN3O2S — CID 136686169

IUPACN-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H18ClN3O2S/c1-3-16(18(25)21-12-9-8-11(2)14(20)10-12)26-19-22-15-7-5-4-6-13(15)17(24)23-19/h4-10,16H,3H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeySTKYAQQOCCPLFE-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.39
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 136686169) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID136686169
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H18ClN3O2S/c1-3-16(18(25)21-12-9-8-11(2)14(20)10-12)26-19-22-15-7-5-4-6-13(15)17(24)23-19/h4-10,16H,3H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeySTKYAQQOCCPLFE-UHFFFAOYSA-N
XLogP4.39
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide 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-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686097
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686122
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 136686169) is N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is STKYAQQOCCPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-3-16(18(25)21-12-9-8-11(2)14(20)10-12)26-19-22-15-7-5-4-6-13(15)17(24)23-19/h4-10,16H,3H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 387.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136686169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).