chempirical

(6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine-6-acetamide

C25H22ClN5O2SCAS 202590-98-5491.99 g/mol

Open in Covalent MOL file
SClNONHHONNN
AlcoholAmideHalogenSulfide

Properties

Molecular formula
C25H22ClN5O2S
Molar mass
491.99 g/mol
Exact mass
491.1183 Da
logP
5.53Crippen estimate
Polar surface area
92.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4

Identifiers

CAS number
202590-98-5
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey
GNMUEVRJHCWKTO-FQEVSTJZSA-N
InChI
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

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Names and synonyms

8 names
  • 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6S)-
  • 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (S)-
  • OTX 015
  • MK 8628
  • Birabresib
  • (-)-OTX 015
  • (S)-2-(4-(4-Chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]-triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-hydroxyphenyl)acetaMide
  • OXT 015

Work with (6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine-6-acetamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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