chempirical

1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine-6-acetate

C23H25ClN4O2SCAS 1268524-71-5456.99 g/mol

Open in Covalent MOL file
SClNOONNN
Aryl halideEsterImine

Properties

Molecular formula
C23H25ClN4O2S
Molar mass
456.99 g/mol
Exact mass
456.1387 Da
logP
5.53Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1268524-71-5
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey
DNVXATUJJDPFDM-QGZVFWFLSA-N
InChI
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1

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Names and synonyms

4 names
  • 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6R)-
  • (R)-(-)-tert-Butyl 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)acetate
  • (-)-JQ 1
  • JQ 1(-)

Work with 1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine-6-acetate

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

Similar compounds

(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-acetamide202590-98-565 % similar (4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine-4-acetamide1260907-17-238 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-836 % similar (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid479064-93-236 % similar (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid218608-96-932 % similar (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-432 % similar N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine57292-44-131 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid479064-96-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Jq 1(+)1268524-70-4

Elsewhere

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