Basic information
- Standard SMILES
CC(=O)N1CCCOc2ccc(Nc3ncc(Cl)c(Nc4ccsc4C(=O)O)n3)cc21- InChIKey
POGHXBVUFQEKME-UHFFFAOYSA-N- Molecular formula
- C20H18ClN5O4S
- Average molar mass
- 459.9 g/mol
Names & identifiers
- Preferred name
- 3-[2-(9-Acetyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamino)-5-chloro-pyrimidin-4-ylamino]-thiophene-2-carboxylic acid
- IUPAC
- 3-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxylic acid
Names & synonyms
SCHEMBL2061772POGHXBVUFQEKME-UHFFFAOYSA-N3-[2-(9-Acetyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamino)-5-chloro-pyrimidin-4-ylamino]-thiophene-2-carboxylic acid
Database identifiers
- PubChem CID
- 67264167
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 661
Related reactions
2 records
Compound notes
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