2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide

C22H22N4O2S — CID 16576594

IUPAC2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O2S/c1-3-6-15(2)24-20(27)14-29-22-25-19-8-5-4-7-18(19)21(28)26(22)17-11-9-16(13-23)10-12-17/h4-5,7-12,15H,3,6,14H2,1-2H3,(H,24,27)
InChIKeyHPTJENKTRKXZCY-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.65
Rot. Bonds7

About 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide (PubChem CID 16576594) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
PubChem CID16576594
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O2S/c1-3-6-15(2)24-20(27)14-29-22-25-19-8-5-4-7-18(19)21(28)26(22)17-11-9-16(13-23)10-12-17/h4-5,7-12,15H,3,6,14H2,1-2H3,(H,24,27)
InChIKeyHPTJENKTRKXZCY-UHFFFAOYSA-N
XLogP3.65
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 24562815
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 46664767
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51283542
N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46664694
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide (CID 16576594) is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The InChIKey is HPTJENKTRKXZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-6-15(2)24-20(27)14-29-22-25-19-8-5-4-7-18(19)21(28)26(22)17-11-9-16(13-23)10-12-17/h4-5,7-12,15H,3,6,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide has a molecular weight of 406.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide is sourced from PubChem (CID 16576594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).