2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H24ClNO5S — CID 6433738

IUPAC2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H20ClNOS.C4H4O4/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17;5-3(6)1-2-4(7)8/h3-8,12,16H,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNUJBANHXOXSCDO-BTJKTKAUSA-N
MW449.96 g/mol
LogP1.63
Rot. Bonds6

About 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433738) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433738
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H20ClNOS.C4H4O4/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17;5-3(6)1-2-4(7)8/h3-8,12,16H,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNUJBANHXOXSCDO-BTJKTKAUSA-N
XLogP1.63
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433738) is 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is NUJBANHXOXSCDO-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20ClNOS.C4H4O4/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17;5-3(6)1-2-4(7)8/h3-8,12,16H,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 449.96 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).