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

C22H21NO3S — CID 7504988

IUPAC[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H21NO3S/c1-17-12-13-27-21(17)22(25)26-16-20(24)23(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3
InChIKeyOLUCUWCMUJZDIV-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.44
Rot. Bonds7

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

[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7504988) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7504988
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H21NO3S/c1-17-12-13-27-21(17)22(25)26-16-20(24)23(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3
InChIKeyOLUCUWCMUJZDIV-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[2-(dibenzylamino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663083
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 4845023
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835067
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
3-methyl-N-phenylmethoxythiophene-2-carboxamide
CID 30796107

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7504988) is [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is OLUCUWCMUJZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-17-12-13-27-21(17)22(25)26-16-20(24)23(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7504988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).