[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

C16H14N2O3S — CID 7504822

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O3S/c1-10-7-8-22-14(10)16(20)21-11(2)15(19)18-13-5-3-12(9-17)4-6-13/h3-8,11H,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyRWWBOLWLWXXVTL-NSHDSACASA-N
MW314.37 g/mol
LogP3.11
Rot. Bonds4

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (PubChem CID 7504822) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
PubChem CID7504822
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O3S/c1-10-7-8-22-14(10)16(20)21-11(2)15(19)18-13-5-3-12(9-17)4-6-13/h3-8,11H,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyRWWBOLWLWXXVTL-NSHDSACASA-N
XLogP3.11
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2086652
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (CID 7504822) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The InChIKey is RWWBOLWLWXXVTL-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-7-8-22-14(10)16(20)21-11(2)15(19)18-13-5-3-12(9-17)4-6-13/h3-8,11H,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7504822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).