2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile

C18H15N3OS — CID 78893542

IUPAC2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C18H15N3OS/c19-10-9-14-5-7-15(8-6-14)22-11-12-23-18-16-3-1-2-4-17(16)20-13-21-18/h1-8,13H,9,11-12H2
InChIKeySXSYRUSWGXMPNQ-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile

2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile (PubChem CID 78893542) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile
PubChem CID78893542
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C18H15N3OS/c19-10-9-14-5-7-15(8-6-14)22-11-12-23-18-16-3-1-2-4-17(16)20-13-21-18/h1-8,13H,9,11-12H2
InChIKeySXSYRUSWGXMPNQ-UHFFFAOYSA-N
XLogP3.87
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
CID 8939437
4-[2-(2-methoxyphenoxy)ethylsulfanyl]quinazoline
CID 78900458
(E)-3-phenyl-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394277
4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
CID 4851541
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
CID 112774810
2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile
CID 60565233
(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394286
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile
CID 60552991
4-(3-bromopropylsulfanyl)quinazoline
CID 60895646
3-quinazolin-4-ylsulfanylpropan-1-amine
CID 60895823
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile (CID 78893542) is 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile is N#CCc1ccc(OCCSc2ncnc3ccccc23)cc1.
What is the InChIKey of 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile?
The InChIKey is SXSYRUSWGXMPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c19-10-9-14-5-7-15(8-6-14)22-11-12-23-18-16-3-1-2-4-17(16)20-13-21-18/h1-8,13H,9,11-12H2.
What are the key properties of 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile?
2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile has a molecular weight of 321.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile is sourced from PubChem (CID 78893542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).