6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

C27H27NO2S — CID 59572381

IUPAC6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2oc3c(c2c1)S(=O)c1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H27NO2S/c1-16-11-12-22-20(13-16)25-26(30-22)28(21-9-7-8-10-23(21)31(25)29)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3
InChIKeyUFBSTRMHSYJENS-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.61
Rot. Bonds1

About 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572381) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572381
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2oc3c(c2c1)S(=O)c1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H27NO2S/c1-16-11-12-22-20(13-16)25-26(30-22)28(21-9-7-8-10-23(21)31(25)29)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3
InChIKeyUFBSTRMHSYJENS-UHFFFAOYSA-N
XLogP7.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572381) is 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is Cc1ccc2oc3c(c2c1)S(=O)c1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is UFBSTRMHSYJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-16-11-12-22-20(13-16)25-26(30-22)28(21-9-7-8-10-23(21)31(25)29)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3.
What are the key properties of 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 429.59 g/mol, XLogP of 7.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2,6-dimethylphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).