[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C23H19N3O5 — CID 7961094

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)oc2ccccc12
InChIInChI=1S/C23H19N3O5/c1-2-29-13-17-15-7-4-6-10-19(15)31-21(17)23(28)30-14-20-25-18-9-5-3-8-16(18)22(27)26(20)12-11-24/h3-10H,2,12-14H2,1H3
InChIKeyWWFJJKXTLQDZAE-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.56
Rot. Bonds7

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7961094) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7961094
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)oc2ccccc12
InChIInChI=1S/C23H19N3O5/c1-2-29-13-17-15-7-4-6-10-19(15)31-21(17)23(28)30-14-20-25-18-9-5-3-8-16(18)22(27)26(20)12-11-24/h3-10H,2,12-14H2,1H3
InChIKeyWWFJJKXTLQDZAE-UHFFFAOYSA-N
XLogP3.56
TPSA107.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate 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

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16570435
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 7961094) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)oc2ccccc12.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is WWFJJKXTLQDZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-2-29-13-17-15-7-4-6-10-19(15)31-21(17)23(28)30-14-20-25-18-9-5-3-8-16(18)22(27)26(20)12-11-24/h3-10H,2,12-14H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7961094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).