Tipentosin
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Basic information
- CAS
95588-08-2- Standard SMILES
Cc1cc2c(s1)CCC(CN[C@H]1CC[C@H](Oc3ccccc3)[C@H]1O)C2=O- InChIKey
IMKMRGOTDDUQHF-MAHSACTOSA-N- Molecular formula
- C21H25NO3S
- Average molar mass
- 371.5 g/mol
- Monoisotopic mass
- 371.15551483
Names & identifiers
- Preferred name
- Tipentosin
- IUPAC
- 5-[[[(1S,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one
- English name
- Tipentosin
- Molecular formula
- C21H25NO3S
- Molecular weight
- 371.49
Names & synonyms
TIPENTOSINTipentosin [INN:BAN]UNII-1E3N5X9H1Y1E3N5X9H1Y95588-08-2Mdl 19744ATipentosinaTipentosineMdl-19,744A5-({[(1s,2s,3s)-2-hydroxy-3-phenoxycyclopentyl]amino}methyl)-2-methyl-6,7-dihydro-1-benzothiophen-4(5h)-oneTIPENTOSIN [INN]5-[[[(1S,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one
Show more names
Benzo[b]thiophen-4(5H)-one, 6,7-dihydro-5-[[[(1R,2R,3R)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-, rel-
CHEMBL2111148SCHEMBL29385803DTXSID40869254Q27252311(+/-)-6,7-DIHYDRO-5-((((1R*,2R*,3R*)-2-HYDROXY-3-PHENOXYCYCLOPENTYL)AMINO)METHYL)-2-METHYLBENZO(B)THIOPHEN-4(5H)-ONE5-{[(2-Hydroxy-3-phenoxycyclopentyl)amino]methyl}-2-methyl-6,7-dihydro-1-benzothiophen-4(5H)-one
Database identifiers
- CAS
95588-08-2、97233-26-6- PubChem CID
- 126282
- DTXSID
DTXSID40869254- ChEMBL
CHEMBL2111148- UNII
- 1E3N5X9H1Y
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Boiling point
- 565.8 · 565.8±50.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 14.06 · 14.06±0.60(Predicted)
- FDA UNII
- 1 E3N5X9H1Y · 1E3N5X9H1Y
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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