4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide

C25H23ClN4O2S — CID 42734658

IUPAC4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCCc1ccccn1
InChIInChI=1S/C25H23ClN4O2S/c26-18-7-5-9-20(17-18)30-24(32)21-10-1-2-11-22(21)29-25(30)33-16-6-12-23(31)28-15-13-19-8-3-4-14-27-19/h1-5,7-11,14,17H,6,12-13,15-16H2,(H,28,31)
InChIKeyASKZZPZHPHEORZ-UHFFFAOYSA-N
MW479.01 g/mol
LogP4.67
Rot. Bonds9

About 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide

4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide (PubChem CID 42734658) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
PubChem CID42734658
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCCc1ccccn1
InChIInChI=1S/C25H23ClN4O2S/c26-18-7-5-9-20(17-18)30-24(32)21-10-1-2-11-22(21)29-25(30)33-16-6-12-23(31)28-15-13-19-8-3-4-14-27-19/h1-5,7-11,14,17H,6,12-13,15-16H2,(H,28,31)
InChIKeyASKZZPZHPHEORZ-UHFFFAOYSA-N
XLogP4.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42739971
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 4265126
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)acetamide
CID 4790609
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16500215
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide?
The IUPAC name of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide (CID 42734658) is 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide?
The canonical SMILES for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide is O=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCCc1ccccn1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide?
The InChIKey is ASKZZPZHPHEORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c26-18-7-5-9-20(17-18)30-24(32)21-10-1-2-11-22(21)29-25(30)33-16-6-12-23(31)28-15-13-19-8-3-4-14-27-19/h1-5,7-11,14,17H,6,12-13,15-16H2,(H,28,31).
What are the key properties of 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide?
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide has a molecular weight of 479.01 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide is sourced from PubChem (CID 42734658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).