2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine

C26H26BrNO2S — CID 59065578

IUPAC2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(OCc3cccc(CBr)c3)cc21
InChIInChI=1S/C26H26BrNO2S/c1-28(2)12-13-29-24-15-21-8-3-4-9-25(21)31-26-11-10-22(16-23(24)26)30-18-20-7-5-6-19(14-20)17-27/h3-11,14-16H,12-13,17-18H2,1-2H3
InChIKeyGMTXRCKREJRPRS-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.70
Rot. Bonds8

About 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine

2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine (PubChem CID 59065578) has the molecular formula C26H26BrNO2S and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
PubChem CID59065578
Molecular FormulaC26H26BrNO2S
Molecular Weight496.47 g/mol
Exact Mass495.09
IUPAC Name2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(OCc3cccc(CBr)c3)cc21
InChIInChI=1S/C26H26BrNO2S/c1-28(2)12-13-29-24-15-21-8-3-4-9-25(21)31-26-11-10-22(16-23(24)26)30-18-20-7-5-6-19(14-20)17-27/h3-11,14-16H,12-13,17-18H2,1-2H3
InChIKeyGMTXRCKREJRPRS-UHFFFAOYSA-N
XLogP6.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

DIBENZO(b,f)THIEPIN, 7-(2-(DIMETHYLAMINO)ETHOXY)-11-ETHYL-10-PHENYL-
CID 55407
Triethylamine, 2-((9-benzylidenethioxanthen-2-yl)oxy)-, hydrochloride
CID 6444970
Thioxanthene-delta(sup 9,gamma)-propylamine, 2-(benzyloxy)-, hydrochloride (Z)-
CID 6444973
2-[(9E)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine
CID 6444971
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
2-[3-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
CID 9875197
2-[2-(dimethylamino)ethoxy]-9H-thioxanthen-9-ol
CID 50852166
[4-[2-(Dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 140732276
[5-[2-(Dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxysulfanyl-phenyllead
CID 141978638
2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine
CID 142007845
2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine;hydrochloride
CID 20839979
2-[(9Z)-9-benzylidenethioxanthen-2-yl]oxy-N,N-diethylethanamine
CID 20839980

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine (CID 59065578) is 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine is CN(C)CCOC1=Cc2ccccc2Sc2ccc(OCc3cccc(CBr)c3)cc21.
What is the InChIKey of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
The InChIKey is GMTXRCKREJRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2S/c1-28(2)12-13-29-24-15-21-8-3-4-9-25(21)31-26-11-10-22(16-23(24)26)30-18-20-7-5-6-19(14-20)17-27/h3-11,14-16H,12-13,17-18H2,1-2H3.
What are the key properties of 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine?
2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine has a molecular weight of 496.47 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 59065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).