N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H18N4O2S2 — CID 35972993

IUPACN-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C23H18N4O2S2/c1-14-6-5-7-15(2)20(14)27-22(29)17-8-3-4-9-18(17)25-23(27)31-13-19(28)26-21-16(12-24)10-11-30-21/h3-11H,13H2,1-2H3,(H,26,28)
InChIKeyFDPPVHIWXXQPHT-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.67
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 35972993) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID35972993
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C23H18N4O2S2/c1-14-6-5-7-15(2)20(14)27-22(29)17-8-3-4-9-18(17)25-23(27)31-13-19(28)26-21-16(12-24)10-11-30-21/h3-11H,13H2,1-2H3,(H,26,28)
InChIKeyFDPPVHIWXXQPHT-UHFFFAOYSA-N
XLogP4.67
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803359
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2085698
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 7501248
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42971013
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39065514
N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3688882
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8524705
3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589494
N-(3-cyanothiophen-2-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 40766768
N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7501227
2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16531272
N-(3-cyanothiophen-2-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 17448336

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 35972993) is N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1cccc(C)c1-n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is FDPPVHIWXXQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-6-5-7-15(2)20(14)27-22(29)17-8-3-4-9-18(17)25-23(27)31-13-19(28)26-21-16(12-24)10-11-30-21/h3-11H,13H2,1-2H3,(H,26,28).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 446.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 35972993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).