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

C16H17NO3S — CID 3630226

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCCCc1ccccc1
InChIInChI=1S/C16H17NO3S/c18-15(12-20-16(19)14-9-5-11-21-14)17-10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,17,18)
InChIKeyIKRHIGQXERYMRX-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.65
Rot. Bonds7

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

[2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate (PubChem CID 3630226) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate
PubChem CID3630226
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCCCc1ccccc1
InChIInChI=1S/C16H17NO3S/c18-15(12-20-16(19)14-9-5-11-21-14)17-10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,17,18)
InChIKeyIKRHIGQXERYMRX-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2373980
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[2-(Ethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2418493
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2428702
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
CID 2428898
[2-(Cyclopentylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432541
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate (CID 3630226) is [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate?
The InChIKey is IKRHIGQXERYMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-15(12-20-16(19)14-9-5-11-21-14)17-10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,17,18).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] thiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.65, 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] thiophene-2-carboxylate is sourced from PubChem (CID 3630226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).