dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H23NO5S — CID 6434109

IUPACdimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCC1Sc2ccccc2C(=O)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H19NOS.C4H4O4/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)21-17;5-3(6)1-2-4(7)8/h3-10,17H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKNUIMZFKNKRGAD-BTJKTKAUSA-N
MW413.50 g/mol
LogP0.98
Rot. Bonds5

About dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434109) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434109
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namedimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCC1Sc2ccccc2C(=O)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H19NOS.C4H4O4/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)21-17;5-3(6)1-2-4(7)8/h3-10,17H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKNUIMZFKNKRGAD-BTJKTKAUSA-N
XLogP0.98
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Related Compounds

N-Desmethylketotifen Hydrogen Fumarate
CID 45489140
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
3-dibenzo[b,e]thiepin-11(6H)-ylidene-1-propanamine
CID 9549644
Dibenzo(b,e)thiepin-11(6H)-one, 6-(3-(dimethylamino)propyl)-, 5,5-dioxide, hydrochloride, hydrate
CID 32088
Dibenzo(b,e)thiepin-11(6H)-one, 6-(2-(dimethylamino)ethyl)-, 5,5-dioxide, hydrochloride
CID 32090
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, 3,8-difluoro-N,N-dimethyl-, fumarate (1:1)
CID 6433678
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5-oxide, maleate (1:1), (E)-
CID 6433782
Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, 5,5-dioxide, fumarate (1:1)
CID 6433824
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)-
CID 6433932
Dibenzo(b,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435434
Dibenzo(b,e)thiepin-3-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435435
1-Propanamine, 3-dibenzo(b,e)thiepin-11(6H)-ylidene-, (E)-, (Z)-2-butenedioate (1:1)
CID 6447293

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434109) is dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCC1Sc2ccccc2C(=O)c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is KNUIMZFKNKRGAD-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H19NOS.C4H4O4/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)21-17;5-3(6)1-2-4(7)8/h3-10,17H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 413.50 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(11-oxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).