6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide

C15H16BrNO2S — CID 3045604

IUPAC6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide
SMILESBr.CNC1Cc2cc(O)c(O)cc2Sc2ccccc21
InChIInChI=1S/C15H15NO2S.BrH/c1-16-11-6-9-7-12(17)13(18)8-15(9)19-14-5-3-2-4-10(11)14;/h2-5,7-8,11,16-18H,6H2,1H3;1H
InChIKeyBZEAZOHIIJAWME-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.64
Rot. Bonds1

About 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide

6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide (PubChem CID 3045604) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide.

Molecular Properties

Compound Name6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide
PubChem CID3045604
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide
SMILESBr.CNC1Cc2cc(O)c(O)cc2Sc2ccccc21
InChIInChI=1S/C15H15NO2S.BrH/c1-16-11-6-9-7-12(17)13(18)8-15(9)19-14-5-3-2-4-10(11)14;/h2-5,7-8,11,16-18H,6H2,1H3;1H
InChIKeyBZEAZOHIIJAWME-UHFFFAOYSA-N
XLogP3.64
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide?
The IUPAC name of 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide (CID 3045604) is 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide.
What is the SMILES notation for 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide?
The canonical SMILES for 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide is Br.CNC1Cc2cc(O)c(O)cc2Sc2ccccc21.
What is the InChIKey of 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide?
The InChIKey is BZEAZOHIIJAWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S.BrH/c1-16-11-6-9-7-12(17)13(18)8-15(9)19-14-5-3-2-4-10(11)14;/h2-5,7-8,11,16-18H,6H2,1H3;1H.
What are the key properties of 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide?
6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide has a molecular weight of 354.27 g/mol, XLogP of 3.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;hydrobromide is sourced from PubChem (CID 3045604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).