N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

C22H24ClN3O2S — CID 42734635

IUPACN-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCCC(C)NC(=O)CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O2S/c1-3-15(2)24-20(27)12-7-13-29-22-25-19-11-5-4-10-18(19)21(28)26(22)17-9-6-8-16(23)14-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,27)
InChIKeyGYJMLNITOCBUED-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.83
Rot. Bonds8

About N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (PubChem CID 42734635) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
PubChem CID42734635
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCCC(C)NC(=O)CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O2S/c1-3-15(2)24-20(27)12-7-13-29-22-25-19-11-5-4-10-18(19)21(28)26(22)17-9-6-8-16(23)14-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,27)
InChIKeyGYJMLNITOCBUED-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

5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
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
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
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
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (CID 42734635) is N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is CCC(C)NC(=O)CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The InChIKey is GYJMLNITOCBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-3-15(2)24-20(27)12-7-13-29-22-25-19-11-5-4-10-18(19)21(28)26(22)17-9-6-8-16(23)14-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,27).
What are the key properties of N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide 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 N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42734635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).