Primary record
Bosentan hydrate
- CAS
- 157212-55-0
- PubChem CID
- 3075
- SMILES
- CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC
- Molecular Formula
- C22H27N2O4S+
- Molecular Weight
- 415.535
- Exact Mass
- 415.1686
- InChI
- InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1
- InChIKey
- HSUGRBWQSSZJOP-UHFFFAOYSA-O
- LogP
- 1.9514
- TPSA
- 60.28
Names and synonyms
- Bosentan hydrate
- AC1L1F48
- CID3075
- ZINC00621890
- 157212-55-0
- 2-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium
- Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-, hydrate (1:1)