[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H25NO3S — CID 7363626

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(C)ccc3C)cc2C1
InChIInChI=1S/C21H25NO3S/c1-4-15-7-8-18-16(10-15)11-19(26-18)21(24)25-12-20(23)22-17-9-13(2)5-6-14(17)3/h5-6,9,11,15H,4,7-8,10,12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyJMKOFBYNPLARDV-HNNXBMFYSA-N
MW371.50 g/mol
LogP4.68
Rot. Bonds5

About [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7363626) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7363626
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(C)ccc3C)cc2C1
InChIInChI=1S/C21H25NO3S/c1-4-15-7-8-18-16(10-15)11-19(26-18)21(24)25-12-20(23)22-17-9-13(2)5-6-14(17)3/h5-6,9,11,15H,4,7-8,10,12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyJMKOFBYNPLARDV-HNNXBMFYSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363589
[2-(3-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363581
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363592
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363655
[2-(2-cyanoanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7734395
[2-(ethoxycarbonylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363502
[2-(2-nitroanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7734468
[2-(3,4-difluoroanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363594
[2-oxo-2-(4-sulfamoylanilino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668875
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42979450

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7363626) is [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(C)ccc3C)cc2C1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is JMKOFBYNPLARDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-15-7-8-18-16(10-15)11-19(26-18)21(24)25-12-20(23)22-17-9-13(2)5-6-14(17)3/h5-6,9,11,15H,4,7-8,10,12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7363626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).