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

C28H21NO2S — CID 59572512

IUPAC2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2c(c1)S(=O)c1c(oc3ccc(C)cc13)N2c1ccccc1-c1ccccc1
InChIInChI=1S/C28H21NO2S/c1-18-13-15-25-22(16-18)27-28(31-25)29(24-14-12-19(2)17-26(24)32(27)30)23-11-7-6-10-21(23)20-8-4-3-5-9-20/h3-17H,1-2H3
InChIKeyZIUMAGOFWQGGNJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP7.67
Rot. Bonds2

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

2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572512) has the molecular formula C28H21NO2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572512
Molecular FormulaC28H21NO2S
Molecular Weight435.55 g/mol
Exact Mass435.13
IUPAC Name2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2c(c1)S(=O)c1c(oc3ccc(C)cc13)N2c1ccccc1-c1ccccc1
InChIInChI=1S/C28H21NO2S/c1-18-13-15-25-22(16-18)27-28(31-25)29(24-14-12-19(2)17-26(24)32(27)30)23-11-7-6-10-21(23)20-8-4-3-5-9-20/h3-17H,1-2H3
InChIKeyZIUMAGOFWQGGNJ-UHFFFAOYSA-N
XLogP7.67
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 57.67
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-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572512) is 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is Cc1ccc2c(c1)S(=O)c1c(oc3ccc(C)cc13)N2c1ccccc1-c1ccccc1.
What is the InChIKey of 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is ZIUMAGOFWQGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2S/c1-18-13-15-25-22(16-18)27-28(31-25)29(24-14-12-19(2)17-26(24)32(27)30)23-11-7-6-10-21(23)20-8-4-3-5-9-20/h3-17H,1-2H3.
What are the key properties of 2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
2,9-dimethyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 435.55 g/mol, XLogP of 7.67, 2 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-phenylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).