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7-[4-[N-(2-ethoxyethyl)-N-methylamino]phenyl]-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

HCID 21995753
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CCOCCN(C)c1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
InChIKey
FIFYDEXUUAQCNM-UHFFFAOYSA-N
Molecular formula
C35H43N3O5S
Average molar mass
617.8 g/mol
Monoisotopic mass
617.29234265

Names & identifiers

Preferred name
7-[4-[N-(2-ethoxyethyl)-N-methylamino]phenyl]-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
IUPAC
7-[4-[2-ethoxyethyl(methyl)amino]phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide

Names & synonyms

SCHEMBL7969043FIFYDEXUUAQCNM-UHFFFAOYSA-N7-[4-[N-(2-ethoxyethyl)-N-methylamino]phenyl]-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

Database identifiers

PubChem CID
21995753

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
96.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
11
Heavy atoms
44
Formal charge
0
Complexity
1,040

Related reactions

2 records
New reaction record
HRID 961601 reaction equation
HRID 961601As productValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1978652 reaction equation
HRID 1978652As productuspto-grants-2001_05

Compound notes

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