3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

C18H22BrNO3S — CID 23462862

IUPAC3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.OCCN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1
InChIInChI=1S/C18H21NO3S.BrH/c20-11-10-19-8-6-13-12-16(21)17(22)18(15(13)7-9-19)23-14-4-2-1-3-5-14;/h1-5,12,20-22H,6-11H2;1H
InChIKeyMIUCMXGFQYFVSU-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.22
Rot. Bonds4

About 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 23462862) has the molecular formula C18H22BrNO3S and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
PubChem CID23462862
Molecular FormulaC18H22BrNO3S
Molecular Weight412.35 g/mol
Exact Mass411.05
IUPAC Name3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.OCCN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1
InChIInChI=1S/C18H21NO3S.BrH/c20-11-10-19-8-6-13-12-16(21)17(22)18(15(13)7-9-19)23-14-4-2-1-3-5-14;/h1-5,12,20-22H,6-11H2;1H
InChIKeyMIUCMXGFQYFVSU-UHFFFAOYSA-N
XLogP3.22
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (CID 23462862) is 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is Br.OCCN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1.
What is the InChIKey of 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is MIUCMXGFQYFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S.BrH/c20-11-10-19-8-6-13-12-16(21)17(22)18(15(13)7-9-19)23-14-4-2-1-3-5-14;/h1-5,12,20-22H,6-11H2;1H.
What are the key properties of 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 412.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 23462862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).