(6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol

C18H15BrN4O2S — CID 18670260

IUPAC(6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol
SMILESCOCN1c2cc(C(O)c3ccc(Br)nc3)ccc2Sc2nccnc21
InChIInChI=1S/C18H15BrN4O2S/c1-25-10-23-13-8-11(16(24)12-3-5-15(19)22-9-12)2-4-14(13)26-18-17(23)20-6-7-21-18/h2-9,16,24H,10H2,1H3
InChIKeyGJHMRHINXISLKW-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.92
Rot. Bonds4

About (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol

(6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol (PubChem CID 18670260) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol
PubChem CID18670260
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC Name(6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol
SMILESCOCN1c2cc(C(O)c3ccc(Br)nc3)ccc2Sc2nccnc21
InChIInChI=1S/C18H15BrN4O2S/c1-25-10-23-13-8-11(16(24)12-3-5-15(19)22-9-12)2-4-14(13)26-18-17(23)20-6-7-21-18/h2-9,16,24H,10H2,1H3
InChIKeyGJHMRHINXISLKW-UHFFFAOYSA-N
XLogP3.92
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol?
The IUPAC name of (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol (CID 18670260) is (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol.
What is the SMILES notation for (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol?
The canonical SMILES for (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol is COCN1c2cc(C(O)c3ccc(Br)nc3)ccc2Sc2nccnc21.
What is the InChIKey of (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol?
The InChIKey is GJHMRHINXISLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c1-25-10-23-13-8-11(16(24)12-3-5-15(19)22-9-12)2-4-14(13)26-18-17(23)20-6-7-21-18/h2-9,16,24H,10H2,1H3.
What are the key properties of (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol?
(6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol has a molecular weight of 431.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methanol is sourced from PubChem (CID 18670260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).