6,9-Ethanothieno(3,2-f)indolizine-10-carboxylic acid, 4,6,7,8,8a,9-hexahydro-, methyl ester, 5-oxide, (6-alpha,8a-beta,9-alpha,10S*)-

HCID 3051645

Notes Reactions

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Basic information

CAS: 67597-78-8
Standard SMILES: COC(=O)C1CC2c3sccc3C[N+]3([O-])C1CCC23
InChIKey: PXDZGUSIRKLFCQ-UHFFFAOYSA-N
Molecular formula: C14H17NO3S
Average molar mass: 279.36 g/mol
Monoisotopic mass: 279.09291458

Names & identifiers

Preferred name: 6,9-Ethanothieno(3,2-f)indolizine-10-carboxylic acid, 4,6,7,8,8a,9-hexahydro-, methyl ester, 5-oxide, (6-alpha,8a-beta,9-alpha,10S*)-
IUPAC: methyl 2-oxido-7-thia-2-azoniatetracyclo[7.5.0.02,12.04,8]tetradeca-4(8),5-diene-11-carboxylate

Names & synonyms

BRN 53905406,9-Ethanothieno(3,2-f)indolizine-10-carboxylic acid, 4,6,7,8,8a,9-hexahydro-, methyl ester, 5-oxide, (6-alpha,8a-beta,9-alpha,10S*)-67597-78-8RefChem:306387DTXSID40986955Methyl 5-oxo-5,6,7,8,8a,9-hexahydro-4H-6,9-ethano-5lambda~5~-thieno[3,2-f]indolizine-11-carboxylate

Database identifiers

CAS: 67597-78-8
PubChem CID: 3051645
DTXSID: DTXSID40986955

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 417

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