[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

C17H18N2O4S — CID 2086652

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2sccc2C)cc1
InChIInChI=1S/C17H18N2O4S/c1-10-8-9-24-15(10)17(22)23-11(2)16(21)19-14-6-4-13(5-7-14)18-12(3)20/h4-9,11H,1-3H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyWQMLVUICBVDBHV-LLVKDONJSA-N
MW346.41 g/mol
LogP3.20
Rot. Bonds5

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (PubChem CID 2086652) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
PubChem CID2086652
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2sccc2C)cc1
InChIInChI=1S/C17H18N2O4S/c1-10-8-9-24-15(10)17(22)23-11(2)16(21)19-14-6-4-13(5-7-14)18-12(3)20/h4-9,11H,1-3H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyWQMLVUICBVDBHV-LLVKDONJSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methylthiophene-2-carboxylate
CID 47004079
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (CID 2086652) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2sccc2C)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The InChIKey is WQMLVUICBVDBHV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-8-9-24-15(10)17(22)23-11(2)16(21)19-14-6-4-13(5-7-14)18-12(3)20/h4-9,11H,1-3H3,(H,18,20)(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2086652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).