Basic information
- CAS
171031-57-5- Standard SMILES
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(Cl)c(Cl)c3n2)c1- InChIKey
SOUXTOZGVBFBFE-LEYIMRRPSA-N- Molecular formula
- C33H33Cl2NO3S2
- Average molar mass
- 626.7 g/mol
- Monoisotopic mass
- 625.1278916
Names & identifiers
- Preferred name
- (R,E)-2-(1-(((1-(3-(2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid
- IUPAC
- 2-[1-[[(1R)-1-[3-[(E)-2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Names & synonyms
CHEMBL87337171031-57-5L 740515SCHEMBL5200473DTXSID001099791BDBM50285683(R,E)-2-(1-(((1-(3-(2-(2,3-dichlorothieno[3,2-b]pyridin-5-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid(1-{(R)-1-{3-[(E)-2-(2,3-Dichloro-thieno[3,2-b]pyridin-5-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid1-[[[(1R)-1-[3-[(1E)-2-(2,3-Dichlorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid
Database identifiers
- CAS
171031-57-5- PubChem CID
- 9809348
- DTXSID
DTXSID001099791- ChEMBL
CHEMBL87337
Properties
Computed structural properties
- XLogP
- 8.5
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 915
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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