[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H17NO3S — CID 2433030

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2sccc2C)c1
InChIInChI=1S/C16H17NO3S/c1-10-4-5-11(2)13(8-10)17-14(18)9-20-16(19)15-12(3)6-7-21-15/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyWDDWSISYIJXRCI-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.47
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2433030) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2433030
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2sccc2C)c1
InChIInChI=1S/C16H17NO3S/c1-10-4-5-11(2)13(8-10)17-14(18)9-20-16(19)15-12(3)6-7-21-15/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyWDDWSISYIJXRCI-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
CID 2351108
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504627
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
CID 46792519
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837716

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2433030) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2sccc2C)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is WDDWSISYIJXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-4-5-11(2)13(8-10)17-14(18)9-20-16(19)15-12(3)6-7-21-15/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2433030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).