6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

C25H21NO2S — CID 59572286

IUPAC6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc(N2c3ccccc3S(=O)c3c2oc2ccccc32)c2c1CCCC2
InChIInChI=1S/C25H21NO2S/c1-16-14-15-20(18-9-3-2-8-17(16)18)26-21-11-5-7-13-23(21)29(27)24-19-10-4-6-12-22(19)28-25(24)26/h4-7,10-15H,2-3,8-9H2,1H3
InChIKeyXMXBGNHNELMYRE-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.57
Rot. Bonds1

About 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572286) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572286
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc(N2c3ccccc3S(=O)c3c2oc2ccccc32)c2c1CCCC2
InChIInChI=1S/C25H21NO2S/c1-16-14-15-20(18-9-3-2-8-17(16)18)26-21-11-5-7-13-23(21)29(27)24-19-10-4-6-12-22(19)28-25(24)26/h4-7,10-15H,2-3,8-9H2,1H3
InChIKeyXMXBGNHNELMYRE-UHFFFAOYSA-N
XLogP6.57
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572286) is 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is Cc1ccc(N2c3ccccc3S(=O)c3c2oc2ccccc32)c2c1CCCC2.
What is the InChIKey of 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is XMXBGNHNELMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-16-14-15-20(18-9-3-2-8-17(16)18)26-21-11-5-7-13-23(21)29(27)24-19-10-4-6-12-22(19)28-25(24)26/h4-7,10-15H,2-3,8-9H2,1H3.
What are the key properties of 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 399.52 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).