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

C18H24N2O4S — CID 7652261

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
InChIInChI=1S/C18H24N2O4S/c1-18(2,3)12-4-5-13-11(8-12)9-14(25-13)16(22)24-10-15(21)20-7-6-19-17(20)23/h9,12H,4-8,10H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyIUUPLJBIBJAOMT-GFCCVEGCSA-N
MW364.47 g/mol
LogP2.61
Rot. Bonds3

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

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7652261) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7652261
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
InChIInChI=1S/C18H24N2O4S/c1-18(2,3)12-4-5-13-11(8-12)9-14(25-13)16(22)24-10-15(21)20-7-6-19-17(20)23/h9,12H,4-8,10H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyIUUPLJBIBJAOMT-GFCCVEGCSA-N
XLogP2.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7728186
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8949100
[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308
[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652361
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
[(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
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545985
5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60593252
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42985303
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7652261) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-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-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(C)(C)[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-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is IUUPLJBIBJAOMT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-18(2,3)12-4-5-13-11(8-12)9-14(25-13)16(22)24-10-15(21)20-7-6-19-17(20)23/h9,12H,4-8,10H2,1-3H3,(H,19,23)/t12-/m1/s1.
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.61, 3 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-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).