[(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

C28H28N3O3S2+ — CID 54765171

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
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1nccs1
InChIInChI=1S/C28H28N3O3S2/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/q+1/t19?,24-,26?,31?/m0/s1
InChIKeyIBGZGXLMTYMGMZ-SEBMKSKMSA-N
MW518.68 g/mol
LogP5.55
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

[(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 (PubChem CID 54765171) has the molecular formula C28H28N3O3S2+ and a molecular weight of 518.68 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.

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
PubChem CID54765171
Molecular FormulaC28H28N3O3S2+
Molecular Weight518.68 g/mol
Exact Mass518.16
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
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1nccs1
InChIInChI=1S/C28H28N3O3S2/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/q+1/t19?,24-,26?,31?/m0/s1
InChIKeyIBGZGXLMTYMGMZ-SEBMKSKMSA-N
XLogP5.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.55
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?
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 (CID 54765171) 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.
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?
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 is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1nccs1.
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?
The InChIKey is IBGZGXLMTYMGMZ-SEBMKSKMSA-N. The full InChI is InChI=1S/C28H28N3O3S2/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/q+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?
[(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 has a molecular weight of 518.68 g/mol, XLogP of 5.55, 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 is sourced from PubChem (CID 54765171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).