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

C17H19NO3S — CID 2099233

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-13-9-11-22-16(13)17(20)21-12-15(19)18-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,18,19)
InChIKeyLAIATGCGAKGGFS-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.96
Rot. Bonds7

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

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2099233) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
PubChem CID2099233
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-13-9-11-22-16(13)17(20)21-12-15(19)18-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,18,19)
InChIKeyLAIATGCGAKGGFS-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate (CID 2099233) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is LAIATGCGAKGGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-9-11-22-16(13)17(20)21-12-15(19)18-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11H,5,8,10,12H2,1H3,(H,18,19).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2099233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).