But-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
Basic information
- CAS
160296-13-9- Standard SMILES
CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3- InChIKey
JDTZAGLGBRRCJT-UHFFFAOYSA-N- Molecular formula
- C17H18N2O3S
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.10381361
Overview
4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylic acid but-2-ynyl ester is a thienopyridine.
Names & identifiers
- Preferred name
- But-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
- IUPAC
- but-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
- English name
- SB 205384
- Molecular formula
- C17H18N2O3S
- Molecular weight
- 330.4
Names & synonyms
SB 205384160296-13-9SB-205384SB2053842ET95KZ3BKbut-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylateUNII-2ET95KZ3BK(+)-SB-205384(+)-SB205384(1)Benzothieno(2,3-b)pyridine-3-carboxylic acid, 4-amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl-, 2-butyn-1-yl ester207727-26-24-Amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzo(b)thieno(2,3-b)pyridine-3-carboxylic acid but-2-ynyl ester
Show more names
SB 205384 solid4-Amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl-(1H)benzothieno[2,3-b]pyridine-3-carboxylicacid2-butynylester4-AMINO-5,6,7,8-TETRAHYDRO-7-HYDROXY-2-METHYL-[1H]BENZOTHIENO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID 2-BUTYNYL ESTER[1]Benzothieno[2,3-b]pyridine-3-carboxylic acid, 4-amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl-, 2-butyn-1-yl ester
but-2-ynyl (7R)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate(+)-2-Butyn-1-yl 4-amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl(1)benzothieno(2,3-b)pyridine-3-carboxylate(1)Benzothieno(2,3-b)pyridine-3-carboxylic acid, 4-amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl-, 2-butyn-1-yl ester, (+)-2-Butyn-1-yl 4-amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl(1)benzothieno(2,3-b)pyridine-3-carboxylate4-Amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-b]pyridine-3-carboxylic acid but-2-ynyl esterBut-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-(1)benzothiolo(2,3-b)pyridine-3-carboxylateJDTZAGLGBRRCJT-UHFFFAOYSA-NSR-01000076138
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 528
Physicochemical properties
- Boiling point
- 565.3 · 565.3±50.0 °C(Predicted)
- Density
- 1.38 · 1.380±0.06 g/cm3(Predicted)
- storage temp.
- Desiccate at RT
- solubility
- 18 mg/mL · DMSO: 18 mg/mL
- form
- solid
- pka
- 14.28 · 14.28±0.20(Predicted)
- color
- off-white
- InChI
- 1S/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)
- InChIKey
- JDTZAGLGBRRCJT-UHFFFAOYSA-N
- SMILES
- CC#CCOC(=O)c1c(C)nc2sc3CC(O)CCc3c2c1N
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesSB 205384 is a GABAA modulator with a novel mechanism of action that shows subunit selectivity.
Additional notes
DefinitionChEBI: 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylic acid but-2-ynyl ester is a thienopyridine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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