[2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate

C17H19NO3S — CID 724470

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-3-12-7-5-8-13(4-2)16(12)18-15(19)11-21-17(20)14-9-6-10-22-14/h5-10H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyWUGOKPXMZRQMRO-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.67
Rot. Bonds6

About [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 724470) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID724470
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-3-12-7-5-8-13(4-2)16(12)18-15(19)11-21-17(20)14-9-6-10-22-14/h5-10H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyWUGOKPXMZRQMRO-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2099546
[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
2-thiophenecarboxylic acid (6-methyl-2-oxo-1H-quinolin-3-yl)methyl ester
CID 938851
(8-methyl-2-oxo-1H-quinolin-3-yl)methyl thiophene-2-carboxylate
CID 943384
Methyl 2-[(2-thienylcarbonyl)amino]benzoate
CID 681893
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2091944
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2336809
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-3-ylacetate
CID 2354782
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 724470) is [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)c1cccs1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is WUGOKPXMZRQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-12-7-5-8-13(4-2)16(12)18-15(19)11-21-17(20)14-9-6-10-22-14/h5-10H,3-4,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 724470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).