N-(Trifluoroacetyl)thiodemecolcine

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Basic information

CAS: 92264-45-4
Standard SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C)C(=O)C(F)(F)F)CC2
InChIKey: XSCLBZXALKPDOC-HNNXBMFYSA-N
Molecular formula: C23H24F3NO5S
Average molar mass: 483.5 g/mol
Monoisotopic mass: 483.13272853

Names & identifiers

Preferred name: N-(Trifluoroacetyl)thiodemecolcine
IUPAC: 2,2,2-trifluoro-N-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Names & synonyms

N-(Trifluoroacetyl)thiodemecolcine92264-45-4RefChem:1091482NSC 371805BRN 5667115Colchicine, N-methyl-10-thio-17,17,17-trifluoro-Acetamide, N-methyl-N-(10-(methylthio)-9-oxo-1,2,3-trimethoxy-5,6,7,9-tetrahydrobenzo(a)heptalen-7-yl)-2,2,2-trifluoro-CHEMBL279198Acetamide, 2,2,2-trifluoro-N-methyl-N-(5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, (S)-

Database identifiers

CAS: 92264-45-4
PubChem CID: 84077
ChEMBL: CHEMBL279198

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 90.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 9
Rotatable bonds: 5
Heavy atoms: 33
Formal charge: 0
Complexity: 869

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Compound notes

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