[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate

C17H17NO4S — CID 18123221

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C17H17NO4S/c1-10-6-4-5-7-13(10)18-16(20)12(3)22-17(21)15-9-8-14(23-15)11(2)19/h4-9,12H,1-3H3,(H,18,20)
InChIKeyJUKPMUZNGRAAPJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.44
Rot. Bonds5

About [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate

[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate (PubChem CID 18123221) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
PubChem CID18123221
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C17H17NO4S/c1-10-6-4-5-7-13(10)18-16(20)12(3)22-17(21)15-9-8-14(23-15)11(2)19/h4-9,12H,1-3H3,(H,18,20)
InChIKeyJUKPMUZNGRAAPJ-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123312
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7859553
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23773852
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837925
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7284005
[1-(2-methylanilino)-1-oxopropan-2-yl] 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 55368682
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123327
(2R)-2-(4-acetylphenoxy)-N-(2-methylphenyl)propanamide
CID 2621439
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate (CID 18123221) is [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate is CC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C)s1.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
The InChIKey is JUKPMUZNGRAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-10-6-4-5-7-13(10)18-16(20)12(3)22-17(21)15-9-8-14(23-15)11(2)19/h4-9,12H,1-3H3,(H,18,20).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18123221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).