[2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate

C15H15NO3S — CID 724449

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cccs2)c1C
InChIInChI=1S/C15H15NO3S/c1-10-5-3-6-12(11(10)2)16-14(17)9-19-15(18)13-7-4-8-20-13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyRXNDWWXQTKETIK-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.16
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 724449) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID724449
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cccs2)c1C
InChIInChI=1S/C15H15NO3S/c1-10-5-3-6-12(11(10)2)16-14(17)9-19-15(18)13-7-4-8-20-13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyRXNDWWXQTKETIK-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.16
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-(4-Acetamido-2-fluorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 9460276
Methyl 3-{[(2,3-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818733
N-(3-Oxo-1,3-dihydro-isobenzofuran-5-yl)-2-thiophen-2-yl-acetamide
CID 566349
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-methyl-3-[(2-thienylcarbonyl)amino]benzoate
CID 888367
Methyl 2-[(2-thienylcarbonyl)amino]benzoate
CID 681893
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2336809
2-Oxo-2-(phenylamino)ethyl thiophen-3-ylacetate
CID 2338161

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 724449) is [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate is Cc1cccc(NC(=O)COC(=O)c2cccs2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is RXNDWWXQTKETIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-5-3-6-12(11(10)2)16-14(17)9-19-15(18)13-7-4-8-20-13/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 724449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).