(4,8-Dioxo-4,8-dihydrobenzo[1,2-b:5,4-b']bisthiophen-2-yl)methyl acetate
Basic information
- CAS
656241-21-3- Standard SMILES
CC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O- InChIKey
XMLWMBFZLBAVFQ-UHFFFAOYSA-N- Molecular formula
- C13H8O4S2
- Average molar mass
- 292.3 g/mol
- Monoisotopic mass
- 291.98640108
Names & identifiers
- Preferred name
- (4,8-Dioxo-4,8-dihydrobenzo[1,2-b:5,4-b']bisthiophen-2-yl)methyl acetate
- IUPAC
- (4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methyl acetate
- English name
- Benzenepentanoic acid, α-[[(1,1-diMethylethoxy)carbonyl]aMino]-4-Methoxy-3-(3-Methoxypropoxy)-γ-(1-M
- Molecular formula
- C25H41NO7
- Molecular weight
- 467.6
Names & synonyms
656241-21-3acetic acid (4,8-dioxo-2-thieno[3,2-f][1]benzothiolyl)methyl ester(4,8-dioxo-4,8-dihydrobenzo[1,2-b:5,4-b']bisthiophen-2-yl)methyl acetateNSC656241CHEMBL1991042DTXSID30327434AKOS015896323NSC-656241NCI60_019457Acetic acid,8-dioxobenzo[1,2-b:5,4-b']dithiophene- 2-yl)methyl esterAcetic acid, (4,8-dioxobenzo[1,2-b:5,4-b']dithiophene- 2-yl)methyl esterBenzenepentanoic acid, α-[[(1,1-diMethylethoxy)carbonyl]aMino]-4-Methoxy-3-(3-Methoxypropoxy)-γ-(1-M
Show more names
(2S,4S)-methyl 2-((tert-butoxycarbonyl)amino)-4-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-methylhexanoate(2S,4S)-methyl 2-((tert-butoxycarbonyl)amino)-4-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-methylhexanoate(WXC07249)Benzenepentanoic acid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-?-(1-methylethyl)-methyl ester, (as,?s)-Benzenepentanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-, methyl ester, (αS,γS)-
Database identifiers
- CAS
656241-21-3- PubChem CID
- 375904
- DTXSID
DTXSID30327434- ChEMBL
CHEMBL1991042
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 436
Physicochemical properties
- Melting point
- 70 · 70-71 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
- Boiling point
- 562.8 · 562.8±50.0 °C(Predicted)
- Density
- 1.059 · 1.059±0.06 g/cm3(Predicted)
- pka
- 11.11 · 11.11±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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