[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate

C16H17NO3S — CID 2436450

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-12-8-10-21-15(12)16(19)20-11-14(18)17-9-7-13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H,17,18)
InChIKeyIDMMSKANWIWQOC-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.57
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2436450) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate
PubChem CID2436450
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-12-8-10-21-15(12)16(19)20-11-14(18)17-9-7-13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H,17,18)
InChIKeyIDMMSKANWIWQOC-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate (CID 2436450) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is IDMMSKANWIWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-8-10-21-15(12)16(19)20-11-14(18)17-9-7-13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2436450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).