2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid

HCID 66828107CAS 202592-23-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIKey: LJOSBOOJFIRCSO-AWEZNQCLSA-N
Molecular formula: C19H17ClN4O2S
Average molar mass: 400.9 g/mol
Monoisotopic mass: 400.07607446

Names & identifiers

Preferred name: 2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
IUPAC: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
English name: 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-, (6S)-
Molecular formula: C19H17ClN4O2S
Molecular weight: 400.88

Names & synonyms

202592-23-22-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acidRefChem:449781874-556-5JQ-1 carboxylic acidJQ-1 (carboxylic acid)(+)-JQ1 carboxylic acidJQ1 Carboxylic AcidMFCD28167916(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)acetic acid6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)-

Show more names

4-(4-chlorophenyl)-23-a][1186491CS-28916H-Thieno[39-trimethyl-(+)-JQ1 (free acid)

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acidCHEMBL4787328(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid(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]acetic AcidC19H17ClN4O2S(+)-JQ1-COOH2-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid2-[(6S,Z)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid

Database identifiers

CAS: 202592-23-2
PubChem CID: 66828107
DTXSID: DTXSID601381215
ChEMBL: CHEMBL4787328
EC Number: 874-556-5

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 27
Formal charge: 0
Complexity: 613

Physicochemical properties

Boiling point: 661.6 · 661.6±65.0 °C(Predicted)
Density: 1.51 · 1.51±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: 43.92 · DMSO:43.92(Max Conc. mg/mL);109.56(Max Conc. mM)DMSO:PBS (pH 7.2) (1:4):0.2(Max Conc. mg/mL);0.5(Max Conc. mM)DMF:20.0(Max Conc. mg/mL);49.89(Max Conc. mM)Ethanol:27.55(Max Conc. mg/mL);68.72(Max Conc. mM)
form: A crystalline solid
pka: 4.11 · 4.11±0.10(Predicted)
color: Off-white to yellow
InChI: InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKey: LJOSBOOJFIRCSO-AWEZNQCLSA-N
SMILES: N12C(C)=NN=C1[C@H](CC(O)=O)N=C(C1=CC=C(Cl)C=C1)C1C(C)=C(C)SC=12
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.