(2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate

C16H13NO3S — CID 3616687

IUPAC(2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESN#Cc1ccccc1COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C16H13NO3S/c17-10-12-4-1-2-5-13(12)11-20-16(19)8-7-14(18)15-6-3-9-21-15/h1-6,9H,7-8,11H2
InChIKeyGLRSMNLIJHKCSE-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.33
Rot. Bonds6

About (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate

(2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3616687) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3616687
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESN#Cc1ccccc1COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C16H13NO3S/c17-10-12-4-1-2-5-13(12)11-20-16(19)8-7-14(18)15-6-3-9-21-15/h1-6,9H,7-8,11H2
InChIKeyGLRSMNLIJHKCSE-UHFFFAOYSA-N
XLogP3.33
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 3616687) is (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate is N#Cc1ccccc1COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is GLRSMNLIJHKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c17-10-12-4-1-2-5-13(12)11-20-16(19)8-7-14(18)15-6-3-9-21-15/h1-6,9H,7-8,11H2.
What are the key properties of (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 299.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3616687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).