[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate

C16H14N2O3S — CID 18080870

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O3S/c1-18(10-14-6-3-7-22-14)15(19)11-21-16(20)13-5-2-4-12(8-13)9-17/h2-8H,10-11H2,1H3
InChIKeyLAAIHKKVBNEZBX-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.44
Rot. Bonds5

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 18080870) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
PubChem CID18080870
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O3S/c1-18(10-14-6-3-7-22-14)15(19)11-21-16(20)13-5-2-4-12(8-13)9-17/h2-8H,10-11H2,1H3
InChIKeyLAAIHKKVBNEZBX-UHFFFAOYSA-N
XLogP2.44
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42003252
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31730192
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 30650726
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
CID 7546998
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530670
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(4-fluorophenoxy)benzoate
CID 24524313
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 55424840
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
3-cyano-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 37484481
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 42318884

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate (CID 18080870) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate is CN(Cc1cccs1)C(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is LAAIHKKVBNEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-18(10-14-6-3-7-22-14)15(19)11-21-16(20)13-5-2-4-12(8-13)9-17/h2-8H,10-11H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 314.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 18080870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).