[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide

C28H28BrN3O3S2 — CID 54765170

IUPAC[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1nccs1.[Br-]
InChIInChI=1S/C28H28N3O3S2.BrH/c32-23(27-29-12-15-35-27)16-31-13-10-19(11-14-31)24(17-31)34-28(33)26(30-20-6-2-1-3-7-20)22-18-36-25-9-5-4-8-21(22)25;/h1-9,12,15,18-19,24,26,30H,10-11,13-14,16-17H2;1H/q+1;/p-1/t19?,24-,26?,31?;/m0./s1
InChIKeyLDABQRXDWZZRJP-FAWQRSSLSA-M
MW598.59 g/mol
LogP2.55
Rot. Bonds8

About [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide

[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide (PubChem CID 54765170) has the molecular formula C28H28BrN3O3S2 and a molecular weight of 598.59 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide.

Molecular Properties

Compound Name[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide
PubChem CID54765170
Molecular FormulaC28H28BrN3O3S2
Molecular Weight598.59 g/mol
Exact Mass597.08
IUPAC Name[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1nccs1.[Br-]
InChIInChI=1S/C28H28N3O3S2.BrH/c32-23(27-29-12-15-35-27)16-31-13-10-19(11-14-31)24(17-31)34-28(33)26(30-20-6-2-1-3-7-20)22-18-36-25-9-5-4-8-21(22)25;/h1-9,12,15,18-19,24,26,30H,10-11,13-14,16-17H2;1H/q+1;/p-1/t19?,24-,26?,31?;/m0./s1
InChIKeyLDABQRXDWZZRJP-FAWQRSSLSA-M
XLogP2.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide?
The IUPAC name of [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide (CID 54765170) is [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide?
The canonical SMILES for [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1nccs1.[Br-].
What is the InChIKey of [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide?
The InChIKey is LDABQRXDWZZRJP-FAWQRSSLSA-M. The full InChI is InChI=1S/C28H28N3O3S2.BrH/c32-23(27-29-12-15-35-27)16-31-13-10-19(11-14-31)24(17-31)34-28(33)26(30-20-6-2-1-3-7-20)22-18-36-25-9-5-4-8-21(22)25;/h1-9,12,15,18-19,24,26,30H,10-11,13-14,16-17H2;1H/q+1;/p-1/t19?,24-,26?,31?;/m0./s1.
What are the key properties of [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide?
[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide has a molecular weight of 598.59 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate bromide is sourced from PubChem (CID 54765170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).