N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C22H22N4O2S — CID 7501227

IUPACN-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O
InChIInChI=1S/C22H22N4O2S/c1-15-8-6-9-16(2)20(15)26-21(28)17-10-4-5-11-18(17)24-22(26)29-14-19(27)25(3)13-7-12-23/h4-6,8-11H,7,13-14H2,1-3H3
InChIKeyNZWMQBXTFPNUPL-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.47
Rot. Bonds6

About N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 7501227) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID7501227
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O
InChIInChI=1S/C22H22N4O2S/c1-15-8-6-9-16(2)20(15)26-21(28)17-10-4-5-11-18(17)24-22(26)29-14-19(27)25(3)13-7-12-23/h4-6,8-11H,7,13-14H2,1-3H3
InChIKeyNZWMQBXTFPNUPL-UHFFFAOYSA-N
XLogP3.47
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.47
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-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 8665771
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8524705
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 30556355
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 37136380
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 7501248
N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35972993
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42971013
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 7501227) is N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is Cc1cccc(C)c1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is NZWMQBXTFPNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-8-6-9-16(2)20(15)26-21(28)17-10-4-5-11-18(17)24-22(26)29-14-19(27)25(3)13-7-12-23/h4-6,8-11H,7,13-14H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 406.51 g/mol, XLogP of 3.47, 6 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-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 7501227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).