Basic information
- Standard SMILES
O=C(O)c1ccccc1SCc1c(O[C@H](Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O- InChIKey
XJXZGWXMRFZJMI-HHHXNRCGSA-N- Molecular formula
- C29H26N2O4S
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.16132849
Names & identifiers
- Preferred name
- 2-{[(2-{[(1S)-2-(1H-imidazol-yl)-1-phenylethyl]oxy}-5-oxo-5,6,7,8-tetrahydro-1-naphthalenyl)methyl]sulfanyl}benzoic acid
- IUPAC
- 2-[[2-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]benzoic acid
Names & synonyms
SCHEMBL6299594XJXZGWXMRFZJMI-HHHXNRCGSA-N2-{[(2-{[(1S)-2-(1H-imidazol-1-yl)-1-phenylethyl]oxy}-5-oxo-5,6,7,8-tetrahydro-1-naphthalenyl)methyl]sulfanyl} benzoic acid2-{[(2-{[(1S)-2-(1H-imidazol-1-yl)-1-phenylethyl]oxy}-5-oxo-5,6,7,8-tetrahydro-1-naphthalenyl)methyl]sulfanyl}benzoic acid2-{[(2-{[(1S)-2-(1H-imidazol-yl)-1-phenylethyl]oxy}-5-oxo-5,6,7,8-tetrahydro-1-naphthalenyl)methyl]sulfanyl}benzoic acid
Database identifiers
- PubChem CID
- 69735263
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 745
Related reactions
13 records
Compound notes
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