3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H26N2O4S — CID 6435455

IUPAC3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1(C#N)Cc2ccccc2Sc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H22N2S.C4H4O4/c1-22(2)13-7-12-20(15-21)14-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGNUCAUWFWGDEF-BTJKTKAUSA-N
MW438.55 g/mol
LogP1.46
Rot. Bonds6

About 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435455) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435455
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1(C#N)Cc2ccccc2Sc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H22N2S.C4H4O4/c1-22(2)13-7-12-20(15-21)14-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGNUCAUWFWGDEF-BTJKTKAUSA-N
XLogP1.46
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435455) is 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCCC1(C#N)Cc2ccccc2Sc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is AGNUCAUWFWGDEF-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H22N2S.C4H4O4/c1-22(2)13-7-12-20(15-21)14-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;5-3(6)1-2-4(7)8/h3-6,8-11H,7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 438.55 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).