[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H15NO3S — CID 3266695

IUPAC[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C15H15NO3S/c1-11-7-8-20-14(11)15(18)19-10-13(17)16-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyOVTHDLABAJKAAQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.53
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 3266695) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID3266695
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C15H15NO3S/c1-11-7-8-20-14(11)15(18)19-10-13(17)16-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyOVTHDLABAJKAAQ-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 71820606
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008830
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 3-methylthiophene-2-carboxylate
CID 50929627
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835067
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504988
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837716

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 3266695) is [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is OVTHDLABAJKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-11-7-8-20-14(11)15(18)19-10-13(17)16-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3266695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).