4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile

C20H19N3O2S — CID 9329481

IUPAC4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
SMILESCCOc1ccccc1-n1c(SCCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3O2S/c1-2-25-18-12-6-5-11-17(18)23-19(24)15-9-3-4-10-16(15)22-20(23)26-14-8-7-13-21/h3-6,9-12H,2,7-8,14H2,1H3
InChIKeyDFJUGKDXICXTDI-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.18
Rot. Bonds7

About 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile

4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile (PubChem CID 9329481) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
PubChem CID9329481
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
SMILESCCOc1ccccc1-n1c(SCCCC#N)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3O2S/c1-2-25-18-12-6-5-11-17(18)23-19(24)15-9-3-4-10-16(15)22-20(23)26-14-8-7-13-21/h3-6,9-12H,2,7-8,14H2,1H3
InChIKeyDFJUGKDXICXTDI-UHFFFAOYSA-N
XLogP4.18
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.18
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

4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 9329493
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
CID 7804647
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 38869162
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 25481798
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 8665771
N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2567370

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile (CID 9329481) is 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile is CCOc1ccccc1-n1c(SCCCC#N)nc2ccccc2c1=O.
What is the InChIKey of 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The InChIKey is DFJUGKDXICXTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-25-18-12-6-5-11-17(18)23-19(24)15-9-3-4-10-16(15)22-20(23)26-14-8-7-13-21/h3-6,9-12H,2,7-8,14H2,1H3.
What are the key properties of 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile has a molecular weight of 365.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 9329481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).