[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C21H19NO3S — CID 7835066

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H19NO3S/c1-15-11-12-26-20(15)21(24)25-14-19(23)22-18-10-6-5-9-17(18)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,22,23)
InChIKeySSZGOHYCOGJOHG-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.44
Rot. Bonds6

About [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7835066) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7835066
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H19NO3S/c1-15-11-12-26-20(15)21(24)25-14-19(23)22-18-10-6-5-9-17(18)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,22,23)
InChIKeySSZGOHYCOGJOHG-UHFFFAOYSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[2-(2-benzylanilino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 37236944
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837716
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2335829
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2438464

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7835066) is [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is SSZGOHYCOGJOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-15-11-12-26-20(15)21(24)25-14-19(23)22-18-10-6-5-9-17(18)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H,22,23).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7835066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).