[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C18H16N2O3S — CID 2469084

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C18H16N2O3S/c1-20(2)17(21)12-23-18(22)14-8-4-6-10-16(14)24-15-9-5-3-7-13(15)11-19/h3-10H,12H2,1-2H3
InChIKeyBXAOYMVXVOWAOK-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.95
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2469084) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2469084
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C18H16N2O3S/c1-20(2)17(21)12-23-18(22)14-8-4-6-10-16(14)24-15-9-5-3-7-13(15)11-19/h3-10H,12H2,1-2H3
InChIKeyBXAOYMVXVOWAOK-UHFFFAOYSA-N
XLogP2.95
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate 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-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2469084) is [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CN(C)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is BXAOYMVXVOWAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-20(2)17(21)12-23-18(22)14-8-4-6-10-16(14)24-15-9-5-3-7-13(15)11-19/h3-10H,12H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).