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

C16H17NO3S — CID 3220260

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-12(20-16(19)14-8-5-11-21-14)15(18)17-10-9-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H,17,18)
InChIKeyXJPJXLQEIMQGNH-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.65
Rot. Bonds6

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

[1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate (PubChem CID 3220260) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate
PubChem CID3220260
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-12(20-16(19)14-8-5-11-21-14)15(18)17-10-9-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H,17,18)
InChIKeyXJPJXLQEIMQGNH-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate (CID 3220260) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate?
The InChIKey is XJPJXLQEIMQGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12(20-16(19)14-8-5-11-21-14)15(18)17-10-9-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H,17,18).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] thiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.65, 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] thiophene-2-carboxylate is sourced from PubChem (CID 3220260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).