4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile

C18H15N3OS — CID 112774810

IUPAC4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
SMILESCc1nc(SCCOc2ccc(C#N)cc2)c2ccccc2n1
InChIInChI=1S/C18H15N3OS/c1-13-20-17-5-3-2-4-16(17)18(21-13)23-11-10-22-15-8-6-14(12-19)7-9-15/h2-9H,10-11H2,1H3
InChIKeyZHLZLSNCFMEXOJ-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.98
Rot. Bonds5

About 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile

4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile (PubChem CID 112774810) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
PubChem CID112774810
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
SMILESCc1nc(SCCOc2ccc(C#N)cc2)c2ccccc2n1
InChIInChI=1S/C18H15N3OS/c1-13-20-17-5-3-2-4-16(17)18(21-13)23-11-10-22-15-8-6-14(12-19)7-9-15/h2-9H,10-11H2,1H3
InChIKeyZHLZLSNCFMEXOJ-UHFFFAOYSA-N
XLogP3.98
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
CID 3493216
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55531425
2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile
CID 78893542
4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
CID 41380345
2-chloro-4-(2-methoxyethylsulfanyl)quinazoline
CID 62476840
4-(4-anthracen-9-ylbutoxy)benzonitrile
CID 175778669
2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate
CID 7044269
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 33228179
2-(4-methoxyphenyl)-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazole
CID 7146150

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile (CID 112774810) is 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile is Cc1nc(SCCOc2ccc(C#N)cc2)c2ccccc2n1.
What is the InChIKey of 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile?
The InChIKey is ZHLZLSNCFMEXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-13-20-17-5-3-2-4-16(17)18(21-13)23-11-10-22-15-8-6-14(12-19)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile?
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile has a molecular weight of 321.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 112774810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).