3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate

C23H27NO6S — CID 6433824

IUPAC3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1c2ccccc2CS(=O)(=O)c2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C19H23NO2S.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRNXSDOIOYIQFQE-WLHGVMLRSA-N
MW445.54 g/mol
LogP0.41
Rot. Bonds6

About 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate

3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433824) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433824
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1c2ccccc2CS(=O)(=O)c2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C19H23NO2S.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRNXSDOIOYIQFQE-WLHGVMLRSA-N
XLogP0.41
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
Dibenz(b,e)thiepin, 6,11-dihydro-11-(3-(dimethylamino)propylidene)-, 5-oxide, succinate
CID 6433213
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-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5,5-dioxide, maleate (1:1), (E)-
CID 6433786
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)-
CID 6433932
Dibenzo(b,f)thiepin-10(11H)-one, 11-(2-(dimethylamino)ethyl)-, maleate (1:1)
CID 6434109
5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, N,N-dimethyl-3-methylsulfonyl-, hydrogen maleate
CID 6434976
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

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6433824) is 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCCC1c2ccccc2CS(=O)(=O)c2ccccc21.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is RNXSDOIOYIQFQE-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23NO2S.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 445.54 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).