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[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

C25H29N3O5S — CID 121281686

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
SMILESCC[C@@H]1CCc2c(sc(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)c2-c2nc(C3CC3)no2)C1
InChIInChI=1S/C25H29N3O5S/c1-2-12-3-10-16-17(11-12)34-24(19(16)23-26-21(28-33-23)15-8-9-15)27-22(29)18-13-4-6-14(7-5-13)20(18)32-25(30)31/h12-15H,2-11H2,1H3,(H,27,29)(H,30,31)/t12-,13?,14?/m1/s1
InChIKeyGCTWJSKTEYTCMX-IYXRBSQSSA-N
MW483.59 g/mol
LogP5.90
Rot. Bonds6

About [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (PubChem CID 121281686) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
PubChem CID121281686
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
SMILESCC[C@@H]1CCc2c(sc(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)c2-c2nc(C3CC3)no2)C1
InChIInChI=1S/C25H29N3O5S/c1-2-12-3-10-16-17(11-12)34-24(19(16)23-26-21(28-33-23)15-8-9-15)27-22(29)18-13-4-6-14(7-5-13)20(18)32-25(30)31/h12-15H,2-11H2,1H3,(H,27,29)(H,30,31)/t12-,13?,14?/m1/s1
InChIKeyGCTWJSKTEYTCMX-IYXRBSQSSA-N
XLogP5.90
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
The IUPAC name of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (CID 121281686) is [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.
What is the SMILES notation for [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
The canonical SMILES for [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is CC[C@@H]1CCc2c(sc(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)c2-c2nc(C3CC3)no2)C1.
What is the InChIKey of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
The InChIKey is GCTWJSKTEYTCMX-IYXRBSQSSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-2-12-3-10-16-17(11-12)34-24(19(16)23-26-21(28-33-23)15-8-9-15)27-22(29)18-13-4-6-14(7-5-13)20(18)32-25(30)31/h12-15H,2-11H2,1H3,(H,27,29)(H,30,31)/t12-,13?,14?/m1/s1.
What are the key properties of [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
[3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate has a molecular weight of 483.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is sourced from PubChem (CID 121281686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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