Basic information
- Standard SMILES
N#Cc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1- InChIKey
FEGBXVNWDFYFQV-UHFFFAOYSA-N- Molecular formula
- C33H35N3O2S
- Average molar mass
- 537.7 g/mol
- Monoisotopic mass
- 537.24499854
Names & identifiers
- Preferred name
- 3-[3-Cyano-4-[(1-pyrrolidinyl)methyl]benzyl]-6-hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophene
- IUPAC
- 5-[[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-(pyrrolidin-1-ylmethyl)benzonitrile
Names & synonyms
CHEMBL418004SCHEMBL7439391FEGBXVNWDFYFQV-UHFFFAOYSA-NBDBM500759403-[3-cyano-4-[(1-pyrrolidinyl)methyl]benzyl]-6-hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]-thiophene3-[3-Cyano-4-[(1-pyrrolidinyl)methyl]benzyl]-6-hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophene5-{6-Hydroxy-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-3-ylmethyl}-2-pyrrolidin-1-ylmethyl-benzonitrile
Database identifiers
- PubChem CID
- 21182873
- ChEMBL
CHEMBL418004- Nikkaji
- J1.078.452B
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 813
Related reactions
6 records
Compound notes
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