N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C22H22N4O2S — CID 8665771

IUPACN-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCCc1ccccc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O
InChIInChI=1S/C22H22N4O2S/c1-3-16-9-4-7-12-19(16)26-21(28)17-10-5-6-11-18(17)24-22(26)29-15-20(27)25(2)14-8-13-23/h4-7,9-12H,3,8,14-15H2,1-2H3
InChIKeyDLTGUBPFIADCOR-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.41
Rot. Bonds7

About N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 8665771) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID8665771
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCCc1ccccc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O
InChIInChI=1S/C22H22N4O2S/c1-3-16-9-4-7-12-19(16)26-21(28)17-10-5-6-11-18(17)24-22(26)29-15-20(27)25(2)14-8-13-23/h4-7,9-12H,3,8,14-15H2,1-2H3
InChIKeyDLTGUBPFIADCOR-UHFFFAOYSA-N
XLogP3.41
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7418960
N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7501227
N-(2-cyanopropan-2-yl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 8665831
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
methyl 2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1432217
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 8665789
2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8665777
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 37136380
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 8665771) is N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is CCc1ccccc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is DLTGUBPFIADCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-16-9-4-7-12-19(16)26-21(28)17-10-5-6-11-18(17)24-22(26)29-15-20(27)25(2)14-8-13-23/h4-7,9-12H,3,8,14-15H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 406.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 8665771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).