[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C18H21NO3S — CID 7505403

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)s1
InChIInChI=1S/C18H21NO3S/c1-11(2)14-7-5-6-12(3)17(14)19-16(20)10-22-18(21)15-9-8-13(4)23-15/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyNVPVALHAOFDKER-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.28
Rot. Bonds5

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 7505403) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID7505403
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)s1
InChIInChI=1S/C18H21NO3S/c1-11(2)14-7-5-6-12(3)17(14)19-16(20)10-22-18(21)15-9-8-13(4)23-15/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyNVPVALHAOFDKER-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.28
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-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2700958
[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] benzoate
CID 2105140
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472486

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 7505403) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)s1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is NVPVALHAOFDKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11(2)14-7-5-6-12(3)17(14)19-16(20)10-22-18(21)15-9-8-13(4)23-15/h5-9,11H,10H2,1-4H3,(H,19,20).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7505403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).