2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

C25H23NO2S — CID 59572346

IUPAC2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1cc(C)c(N2c3ccc(C)cc3S(=O)c3c2oc2ccc(C)cc32)c(C)c1
InChIInChI=1S/C25H23NO2S/c1-14-7-9-21-19(12-14)24-25(28-21)26(23-17(4)10-16(3)11-18(23)5)20-8-6-15(2)13-22(20)29(24)27/h6-13H,1-5H3
InChIKeyKIPPMCJUGRSVDG-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.92
Rot. Bonds1

About 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572346) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572346
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1cc(C)c(N2c3ccc(C)cc3S(=O)c3c2oc2ccc(C)cc32)c(C)c1
InChIInChI=1S/C25H23NO2S/c1-14-7-9-21-19(12-14)24-25(28-21)26(23-17(4)10-16(3)11-18(23)5)20-8-6-15(2)13-22(20)29(24)27/h6-13H,1-5H3
InChIKeyKIPPMCJUGRSVDG-UHFFFAOYSA-N
XLogP6.92
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572346) is 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is Cc1cc(C)c(N2c3ccc(C)cc3S(=O)c3c2oc2ccc(C)cc32)c(C)c1.
What is the InChIKey of 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is KIPPMCJUGRSVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-14-7-9-21-19(12-14)24-25(28-21)26(23-17(4)10-16(3)11-18(23)5)20-8-6-15(2)13-22(20)29(24)27/h6-13H,1-5H3.
What are the key properties of 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 401.53 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).