[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium

C26H30N3O3S+ — CID 146773470

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium
SMILESCCNC(=O)OCc1ccccc1-c1cccc2cc(/C(O)=[NH+]/[C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C26H29N3O3S/c1-2-27-26(31)32-16-19-6-3-4-8-20(19)21-9-5-7-18-14-23(33-24(18)21)25(30)28-22-15-29-12-10-17(22)11-13-29/h3-9,14,17,22H,2,10-13,15-16H2,1H3,(H,27,31)(H,28,30)/p+1/t22-/m0/s1
InChIKeyRSEGGIYFUKGNNO-QFIPXVFZSA-O
MW464.61 g/mol
LogP3.29
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium (PubChem CID 146773470) has the molecular formula C26H30N3O3S+ and a molecular weight of 464.61 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium
PubChem CID146773470
Molecular FormulaC26H30N3O3S+
Molecular Weight464.61 g/mol
Exact Mass464.20
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium
SMILESCCNC(=O)OCc1ccccc1-c1cccc2cc(/C(O)=[NH+]/[C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C26H29N3O3S/c1-2-27-26(31)32-16-19-6-3-4-8-20(19)21-9-5-7-18-14-23(33-24(18)21)25(30)28-22-15-29-12-10-17(22)11-13-29/h3-9,14,17,22H,2,10-13,15-16H2,1H3,(H,27,31)(H,28,30)/p+1/t22-/m0/s1
InChIKeyRSEGGIYFUKGNNO-QFIPXVFZSA-O
XLogP3.29
TPSA75.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium (CID 146773470) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium is CCNC(=O)OCc1ccccc1-c1cccc2cc(/C(O)=[NH+]/[C@H]3CN4CCC3CC4)sc12.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium?
The InChIKey is RSEGGIYFUKGNNO-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H29N3O3S/c1-2-27-26(31)32-16-19-6-3-4-8-20(19)21-9-5-7-18-14-23(33-24(18)21)25(30)28-22-15-29-12-10-17(22)11-13-29/h3-9,14,17,22H,2,10-13,15-16H2,1H3,(H,27,31)(H,28,30)/p+1/t22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium has a molecular weight of 464.61 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium is sourced from PubChem (CID 146773470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).