2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide

C22H22N4O2S — CID 24562805

IUPAC2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O2S/c1-4-22(2,3)25-19(27)14-29-21-24-18-8-6-5-7-17(18)20(28)26(21)16-11-9-15(13-23)10-12-16/h5-12H,4,14H2,1-3H3,(H,25,27)
InChIKeyHAMRQPKKXIVILO-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.65
Rot. Bonds6

About 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide (PubChem CID 24562805) 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-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
PubChem CID24562805
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O2S/c1-4-22(2,3)25-19(27)14-29-21-24-18-8-6-5-7-17(18)20(28)26(21)16-11-9-15(13-23)10-12-16/h5-12H,4,14H2,1-3H3,(H,25,27)
InChIKeyHAMRQPKKXIVILO-UHFFFAOYSA-N
XLogP3.65
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
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
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 24562815
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466922
N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46664694
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845550
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
N-(tert-butylcarbamoyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2652620
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466148

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide (CID 24562805) is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide is CCC(C)(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-(2-methylbutan-2-yl)acetamide?
The InChIKey is HAMRQPKKXIVILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-22(2,3)25-19(27)14-29-21-24-18-8-6-5-7-17(18)20(28)26(21)16-11-9-15(13-23)10-12-16/h5-12H,4,14H2,1-3H3,(H,25,27).
What are the key properties of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide?
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.65, 6 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-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 24562805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).