[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C16H17NO3S — CID 2335919

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C16H17NO3S/c1-10-5-4-6-11(2)15(10)17-14(18)9-20-16(19)13-8-7-12(3)21-13/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyMIOVKPWSLILVLF-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.47
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2335919) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2335919
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C16H17NO3S/c1-10-5-4-6-11(2)15(10)17-14(18)9-20-16(19)13-8-7-12(3)21-13/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyMIOVKPWSLILVLF-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-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505442
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2700958
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2628097
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009066
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2335919) is [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)s1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is MIOVKPWSLILVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-5-4-6-11(2)15(10)17-14(18)9-20-16(19)13-8-7-12(3)21-13/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-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-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2335919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).