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

C17H22N2O4S — CID 8951122

IUPAC[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)cc2C1
InChIInChI=1S/C17H22N2O4S/c1-3-11-4-5-13-12(8-11)9-14(24-13)16(21)23-10(2)15(20)19-7-6-18-17(19)22/h9-11H,3-8H2,1-2H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyXOVTVLLMNYXZDF-MNOVXSKESA-N
MW350.44 g/mol
LogP2.36
Rot. Bonds4

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

[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 8951122) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID8951122
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)cc2C1
InChIInChI=1S/C17H22N2O4S/c1-3-11-4-5-13-12(8-11)9-14(24-13)16(21)23-10(2)15(20)19-7-6-18-17(19)22/h9-11H,3-8H2,1-2H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyXOVTVLLMNYXZDF-MNOVXSKESA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7728186
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 8943178
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951209
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8954270
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951150
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652261
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16514399
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 135782839
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55307988

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(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) is [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)cc2C1.
What is the InChIKey of [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is XOVTVLLMNYXZDF-MNOVXSKESA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-11-4-5-13-12(8-11)9-14(24-13)16(21)23-10(2)15(20)19-7-6-18-17(19)22/h9-11H,3-8H2,1-2H3,(H,18,22)/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8951122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).