Ethyl 1-(2-acetyl-3-oxobut-1-enyl)-2-ethylsulfanylindolizine-3-carboxylate

HCID 329477

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Basic information

CAS: 67988-74-3
Standard SMILES: CCOC(=O)c1c(SCC)c(C=C(C(C)=O)C(C)=O)c2ccccn12
InChIKey: YODZEGSMOVGLFK-UHFFFAOYSA-N
Molecular formula: C19H21NO4S
Average molar mass: 359.4 g/mol
Monoisotopic mass: 359.11912932

Names & identifiers

Preferred name: Ethyl 1-(2-acetyl-3-oxobut-1-enyl)-2-ethylsulfanylindolizine-3-carboxylate
IUPAC: ethyl 1-(2-acetyl-3-oxobut-1-enyl)-2-ethylsulfanylindolizine-3-carboxylate

Names & synonyms

67988-74-3NSC312610ethyl 1-(2-acetyl-3-oxobut-1-enyl)-2-ethylsulfanylindolizine-3-carboxylateDTXSID10317196NSC-312610ETHYL 1-(2-ACETYL-3-OXOBUT-1-EN-1-YL)-2-(ETHYLSULFANYL)INDOLIZINE-3-CARBOXYLATE

Database identifiers

CAS: 67988-74-3
PubChem CID: 329477
DTXSID: DTXSID10317196

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 90.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 544

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