6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

C23H19NO4S — CID 59572256

IUPAC6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCOc1cc(C)cc(OC)c1N1c2ccccc2S(=O)c2c1oc1ccccc21
InChIInChI=1S/C23H19NO4S/c1-14-12-18(26-2)21(19(13-14)27-3)24-16-9-5-7-11-20(16)29(25)22-15-8-4-6-10-17(15)28-23(22)24/h4-13H,1-3H3
InChIKeyGDBBOMQCALKIHD-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.71
Rot. Bonds3

About 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572256) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572256
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCOc1cc(C)cc(OC)c1N1c2ccccc2S(=O)c2c1oc1ccccc21
InChIInChI=1S/C23H19NO4S/c1-14-12-18(26-2)21(19(13-14)27-3)24-16-9-5-7-11-20(16)29(25)22-15-8-4-6-10-17(15)28-23(22)24/h4-13H,1-3H3
InChIKeyGDBBOMQCALKIHD-UHFFFAOYSA-N
XLogP5.71
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572256) is 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is COc1cc(C)cc(OC)c1N1c2ccccc2S(=O)c2c1oc1ccccc21.
What is the InChIKey of 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is GDBBOMQCALKIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-14-12-18(26-2)21(19(13-14)27-3)24-16-9-5-7-11-20(16)29(25)22-15-8-4-6-10-17(15)28-23(22)24/h4-13H,1-3H3.
What are the key properties of 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 405.48 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).