[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate

C17H19NO3S — CID 46619711

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-12-9-11-22-15(12)17(20)21-13(2)16(19)18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10H2,1-2H3,(H,18,19)
InChIKeyTVVLJRSJYJPLOP-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.96
Rot. Bonds6

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate (PubChem CID 46619711) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
PubChem CID46619711
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-12-9-11-22-15(12)17(20)21-13(2)16(19)18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10H2,1-2H3,(H,18,19)
InChIKeyTVVLJRSJYJPLOP-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504788
(1-oxo-1-phenylpropan-2-yl) 3-methylthiophene-2-carboxylate
CID 55318694
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 18091987
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449617
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
CID 24531323
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2086652
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18122595

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate (CID 46619711) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OC(C)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate?
The InChIKey is TVVLJRSJYJPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-9-11-22-15(12)17(20)21-13(2)16(19)18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10H2,1-2H3,(H,18,19).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 46619711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).