[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C20H22N2O4S — CID 2115423

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C20H22N2O4S/c1-13-6-3-7-14(2)18(13)21-17(23)12-26-20(25)15-8-4-10-22(15)19(24)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyZCZXUZRBXRIYQU-HNNXBMFYSA-N
MW386.47 g/mol
LogP3.15
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2115423) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2115423
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C20H22N2O4S/c1-13-6-3-7-14(2)18(13)21-17(23)12-26-20(25)15-8-4-10-22(15)19(24)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyZCZXUZRBXRIYQU-HNNXBMFYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-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-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2115423) is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZCZXUZRBXRIYQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-6-3-7-14(2)18(13)21-17(23)12-26-20(25)15-8-4-10-22(15)19(24)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2115423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).