N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H20N4O3S — CID 9329449

IUPACN-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S/c1-14-8-9-18(28-2)17(12-14)25-20(27)15-6-3-4-7-16(15)24-21(25)29-13-19(26)23-11-5-10-22/h3-4,6-9,12H,5,11,13H2,1-2H3,(H,23,26)
InChIKeyOOYNYZQDBIROPX-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.82
Rot. Bonds7

About N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 9329449) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID9329449
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S/c1-14-8-9-18(28-2)17(12-14)25-20(27)15-6-3-4-7-16(15)24-21(25)29-13-19(26)23-11-5-10-22/h3-4,6-9,12H,5,11,13H2,1-2H3,(H,23,26)
InChIKeyOOYNYZQDBIROPX-UHFFFAOYSA-N
XLogP2.82
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4793644
N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42980629
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
N-(2,6-difluorophenyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2395814
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)acetamide
CID 4790609
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41408653
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 9329449) is N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(C)cc1-n1c(SCC(=O)NCCC#N)nc2ccccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is OOYNYZQDBIROPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-8-9-18(28-2)17(12-14)25-20(27)15-6-3-4-7-16(15)24-21(25)29-13-19(26)23-11-5-10-22/h3-4,6-9,12H,5,11,13H2,1-2H3,(H,23,26).
What are the key properties of N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 408.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 9329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).