[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C17H19NO3S — CID 2700958

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C)s1
InChIInChI=1S/C17H19NO3S/c1-4-13-7-5-6-11(2)16(13)18-15(19)10-21-17(20)14-9-8-12(3)22-14/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyYXESQXJDJUMTIQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.72
Rot. Bonds5

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2700958) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2700958
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C)s1
InChIInChI=1S/C17H19NO3S/c1-4-13-7-5-6-11(2)16(13)18-15(19)10-21-17(20)14-9-8-12(3)22-14/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyYXESQXJDJUMTIQ-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2335919
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505442
[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-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792170
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170402
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2700958) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C)s1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is YXESQXJDJUMTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-4-13-7-5-6-11(2)16(13)18-15(19)10-21-17(20)14-9-8-12(3)22-14/h5-9H,4,10H2,1-3H3,(H,18,19).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2700958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).