N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H22N4O2S — CID 46821334

IUPACN-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(CC#N)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O2S/c1-2-18-9-13-21(14-10-18)30-25(32)22-5-3-4-6-23(22)29-26(30)33-17-24(31)28-20-11-7-19(8-12-20)15-16-27/h3-14H,2,15,17H2,1H3,(H,28,31)
InChIKeyGYQDSXJRFOGBBS-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.74
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 46821334) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID46821334
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(CC#N)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O2S/c1-2-18-9-13-21(14-10-18)30-25(32)22-5-3-4-6-23(22)29-26(30)33-17-24(31)28-20-11-7-19(8-12-20)15-16-27/h3-14H,2,15,17H2,1H3,(H,28,31)
InChIKeyGYQDSXJRFOGBBS-UHFFFAOYSA-N
XLogP4.74
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27697648
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(2,6-diethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16534179
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
N-(4-bromophenyl)-2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2556877
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884
2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 46821334) is N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCc1ccc(-n2c(SCC(=O)Nc3ccc(CC#N)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is GYQDSXJRFOGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-2-18-9-13-21(14-10-18)30-25(32)22-5-3-4-6-23(22)29-26(30)33-17-24(31)28-20-11-7-19(8-12-20)15-16-27/h3-14H,2,15,17H2,1H3,(H,28,31).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 454.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46821334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).