ethyl 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
Basic information
- CAS
603946-08-3- Standard SMILES
CCOC(=O)C(C)Sc1nnc2c3ccccc3n(C)c2n1- InChIKey
XZHMEBYEKVKPLS-UHFFFAOYSA-N- Molecular formula
- C15H16N4O2S
- Average molar mass
- 316.4 g/mol
Names & identifiers
- Preferred name
- ethyl 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
- IUPAC
- ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
- English name
- Propanoic acid, 2-[(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-, ethyl ester (9CI)
- Molecular formula
- C15H16N4O2S
- Molecular weight
- 316.38
Names & synonyms
ethyl 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoateCBKinase1_008512CBKinase1_020912MLS001212852CHEMBL1426664HMS2838F14STK219782AKOS000672276AKOS022066821SMR000523458BRD-A33003983-001-01-1ethyl 2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propanoate
Show more names
Propanoic acid, 2-[(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-, ethyl esterPropanoic acid, 2-[(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-, ethyl ester (9CI)
2-(9-Methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-propionic acid ethyl ester
Database identifiers
- CAS
603946-08-3- ChEMBL
CHEMBL1426664
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Boiling point
- 439.9 · 439.9±55.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 2.87 · 2.87±0.30(Predicted)
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Related reactions
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Compound notes
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