3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

C14H15N3O2S — CID 8833695

IUPAC3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCOCCn1c(SCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C14H15N3O2S/c1-19-9-8-17-13(18)11-5-2-3-6-12(11)16-14(17)20-10-4-7-15/h2-3,5-6H,4,8-10H2,1H3
InChIKeyHYSGOVHBOSCOCX-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.05
Rot. Bonds6

About 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (PubChem CID 8833695) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
PubChem CID8833695
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCOCCn1c(SCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C14H15N3O2S/c1-19-9-8-17-13(18)11-5-2-3-6-12(11)16-14(17)20-10-4-7-15/h2-3,5-6H,4,8-10H2,1H3
InChIKeyHYSGOVHBOSCOCX-UHFFFAOYSA-N
XLogP2.05
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 9360367
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7856953

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (CID 8833695) is 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is COCCn1c(SCCC#N)nc2ccccc2c1=O.
What is the InChIKey of 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The InChIKey is HYSGOVHBOSCOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-19-9-8-17-13(18)11-5-2-3-6-12(11)16-14(17)20-10-4-7-15/h2-3,5-6H,4,8-10H2,1H3.
What are the key properties of 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile has a molecular weight of 289.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 8833695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).