2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
Basic information
- CAS
312921-79-2- Standard SMILES
O=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21- InChIKey
DWCUYLNBWSGMCD-UHFFFAOYSA-N- Molecular formula
- C17H16N2O3S
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.08816355
Names & identifiers
- Preferred name
- 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
- IUPAC
- 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
Names & synonyms
2-{[2-(3,4-Dihydroquinolin-1(2H)-yl)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acidOprea1_530067MLS000773426CHEMBL1450052SCHEMBL10123244DTXSID501331229HMS1646A07HMS2744G22AKOS001049577312921-79-2SMR000364152
Show more names
EU-0095934SR-01000143927SR-01000143927-1Z55950368
Database identifiers
- CAS
312921-79-2- PubChem CID
- 757322
- DTXSID
DTXSID501331229- ChEMBL
CHEMBL1450052
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 95.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 446
Experimental & physicochemical properties
Solubility47 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…