5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide

C22H24ClN3O2S — CID 42734609

IUPAC5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O2S/c1-15(2)24-20(27)12-5-6-13-29-22-25-19-11-4-3-10-18(19)21(28)26(22)17-9-7-8-16(23)14-17/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H,24,27)
InChIKeyWIPAVNHKHCLRFN-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.83
Rot. Bonds8

About 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide

5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide (PubChem CID 42734609) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
PubChem CID42734609
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O2S/c1-15(2)24-20(27)12-5-6-13-29-22-25-19-11-4-3-10-18(19)21(28)26(22)17-9-7-8-16(23)14-17/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H,24,27)
InChIKeyWIPAVNHKHCLRFN-UHFFFAOYSA-N
XLogP4.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
3-(3-chlorophenyl)-2-[5-(2,6-dimethylmorpholin-4-yl)-5-oxopentyl]sulfanylquinazolin-4-one
CID 42734630
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40959475
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide?
The IUPAC name of 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide (CID 42734609) is 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide.
What is the SMILES notation for 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide?
The canonical SMILES for 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide is CC(C)NC(=O)CCCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide?
The InChIKey is WIPAVNHKHCLRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-15(2)24-20(27)12-5-6-13-29-22-25-19-11-4-3-10-18(19)21(28)26(22)17-9-7-8-16(23)14-17/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H,24,27).
What are the key properties of 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide?
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide has a molecular weight of 429.97 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide is sourced from PubChem (CID 42734609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).