N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide

C14H14N4O2S — CID 3243886

IUPACN-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C14H14N4O2S/c1-10(19)16-7-8-18-13(20)11-4-2-3-5-12(11)17-14(18)21-9-6-15/h2-5H,7-9H2,1H3,(H,16,19)
InChIKeyDHMZBMRZIDUSPV-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.15
Rot. Bonds5

About N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide

N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide (PubChem CID 3243886) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
PubChem CID3243886
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C14H14N4O2S/c1-10(19)16-7-8-18-13(20)11-4-2-3-5-12(11)17-14(18)21-9-6-15/h2-5H,7-9H2,1H3,(H,16,19)
InChIKeyDHMZBMRZIDUSPV-UHFFFAOYSA-N
XLogP1.15
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
CID 5097572
2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 4093102
2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 5049042
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
CID 9375415
2-(3-amino-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 17024685
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide (CID 3243886) is N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide is CC(=O)NCCn1c(SCC#N)nc2ccccc2c1=O.
What is the InChIKey of N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide?
The InChIKey is DHMZBMRZIDUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-10(19)16-7-8-18-13(20)11-4-2-3-5-12(11)17-14(18)21-9-6-15/h2-5H,7-9H2,1H3,(H,16,19).
What are the key properties of N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide?
N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide has a molecular weight of 302.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide is sourced from PubChem (CID 3243886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).