2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide

C29H22N4O2S — CID 24562815

IUPAC2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
SMILESCC(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1cccc2ccccc12
InChIInChI=1S/C29H22N4O2S/c1-19(23-11-6-8-21-7-2-3-9-24(21)23)31-27(34)18-36-29-32-26-12-5-4-10-25(26)28(35)33(29)22-15-13-20(17-30)14-16-22/h2-16,19H,18H2,1H3,(H,31,34)
InChIKeyBALGZFCEXUEQNU-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.38
Rot. Bonds6

About 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide (PubChem CID 24562815) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
PubChem CID24562815
Molecular FormulaC29H22N4O2S
Molecular Weight490.59 g/mol
Exact Mass490.15
IUPAC Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
SMILESCC(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1cccc2ccccc12
InChIInChI=1S/C29H22N4O2S/c1-19(23-11-6-8-21-7-2-3-9-24(21)23)31-27(34)18-36-29-32-26-12-5-4-10-25(26)28(35)33(29)22-15-13-20(17-30)14-16-22/h2-16,19H,18H2,1H3,(H,31,34)
InChIKeyBALGZFCEXUEQNU-UHFFFAOYSA-N
XLogP5.38
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 46664767
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51283542
N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46664694
N-(dicyclopropylmethyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31016263
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55366480
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide?
The IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide (CID 24562815) is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide?
The canonical SMILES for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide is CC(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1cccc2ccccc12.
What is the InChIKey of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide?
The InChIKey is BALGZFCEXUEQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S/c1-19(23-11-6-8-21-7-2-3-9-24(21)23)31-27(34)18-36-29-32-26-12-5-4-10-25(26)28(35)33(29)22-15-13-20(17-30)14-16-22/h2-16,19H,18H2,1H3,(H,31,34).
What are the key properties of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide?
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide has a molecular weight of 490.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide is sourced from PubChem (CID 24562815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).