Basic information
- CAS
603946-44-7- Standard SMILES
CCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1- InChIKey
MOSLYWPZBKDZKW-UHFFFAOYSA-N- Molecular formula
- C17H20N4O2S
- Average molar mass
- 344.4 g/mol
Names & identifiers
- Preferred name
- 2-(6,9-Dimethyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyric acid ethyl ester
- IUPAC
- ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate
- English name
- Butanoic acid, 2-[(5,8-dimethyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-, ethyl ester (9CI)
- Molecular formula
- C17H20N4O2S
- Molecular weight
- 344.43
Names & synonyms
603946-44-7MLS000067852CHEMBL1359171HMS2370N16SMR0001224352-(6,9-Dimethyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyric acid ethyl esterButanoic acid, 2-[(5,8-dimethyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-, ethyl esterButanoic acid, 2-[(5,8-dimethyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-, ethyl ester (9CI)
Database identifiers
- CAS
603946-44-7- ChEMBL
CHEMBL1359171
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 452
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
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Compound notes
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