N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H20N4O2S — CID 16531997

IUPACN-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H20N4O2S/c1-16-10-11-20(12-17(16)2)29-24(31)21-8-3-4-9-22(21)28-25(29)32-15-23(30)27-19-7-5-6-18(13-19)14-26/h3-13H,15H2,1-2H3,(H,27,30)
InChIKeyVXAJNHODANTGSS-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.61
Rot. Bonds5

About N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16531997) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16531997
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC NameN-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H20N4O2S/c1-16-10-11-20(12-17(16)2)29-24(31)21-8-3-4-9-22(21)28-25(29)32-15-23(30)27-19-7-5-6-18(13-19)14-26/h3-13H,15H2,1-2H3,(H,27,30)
InChIKeyVXAJNHODANTGSS-UHFFFAOYSA-N
XLogP4.61
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
N-(3-cyanophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4782641
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904652
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7991526
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16531997) is N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is VXAJNHODANTGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16-10-11-20(12-17(16)2)29-24(31)21-8-3-4-9-22(21)28-25(29)32-15-23(30)27-19-7-5-6-18(13-19)14-26/h3-13H,15H2,1-2H3,(H,27,30).
What are the key properties of N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 440.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16531997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).