[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H20N2O4S — CID 7728186

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
InChIInChI=1S/C16H20N2O4S/c1-2-10-3-4-12-11(7-10)8-13(23-12)15(20)22-9-14(19)18-6-5-17-16(18)21/h8,10H,2-7,9H2,1H3,(H,17,21)/t10-/m1/s1
InChIKeyGJQOYEPAVVHRPH-SNVBAGLBSA-N
MW336.41 g/mol
LogP1.97
Rot. Bonds4

About [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7728186) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7728186
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
InChIInChI=1S/C16H20N2O4S/c1-2-10-3-4-12-11(7-10)8-13(23-12)15(20)22-9-14(19)18-6-5-17-16(18)21/h8,10H,2-7,9H2,1H3,(H,17,21)/t10-/m1/s1
InChIKeyGJQOYEPAVVHRPH-SNVBAGLBSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652261
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951122
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
[2-(ethoxycarbonylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363502
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16514402
[2-(2-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363589
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16556419
ethyl (4S)-6-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7363548
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 6601558
[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363626
[2-(3,4-difluoroanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363594
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363483

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7728186) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1.
What is the InChIKey of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is GJQOYEPAVVHRPH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-10-3-4-12-11(7-10)8-13(23-12)15(20)22-9-14(19)18-6-5-17-16(18)21/h8,10H,2-7,9H2,1H3,(H,17,21)/t10-/m1/s1.
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7728186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).