2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

C26H23NO2S — CID 59573731

IUPAC2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2c(c1)S(=O)c1c(oc3ccc(C)cc13)N2c1cccc2c1CCCC2
InChIInChI=1S/C26H23NO2S/c1-16-11-13-23-20(14-16)25-26(29-23)27(22-12-10-17(2)15-24(22)30(25)28)21-9-5-7-18-6-3-4-8-19(18)21/h5,7,9-15H,3-4,6,8H2,1-2H3
InChIKeyMVBIDAWZJOMHSB-UHFFFAOYSA-N
MW413.54 g/mol
LogP6.88
Rot. Bonds1

About 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59573731) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59573731
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2c(c1)S(=O)c1c(oc3ccc(C)cc13)N2c1cccc2c1CCCC2
InChIInChI=1S/C26H23NO2S/c1-16-11-13-23-20(14-16)25-26(29-23)27(22-12-10-17(2)15-24(22)30(25)28)21-9-5-7-18-6-3-4-8-19(18)21/h5,7,9-15H,3-4,6,8H2,1-2H3
InChIKeyMVBIDAWZJOMHSB-UHFFFAOYSA-N
XLogP6.88
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59573731) is 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is Cc1ccc2c(c1)S(=O)c1c(oc3ccc(C)cc13)N2c1cccc2c1CCCC2.
What is the InChIKey of 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is MVBIDAWZJOMHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-16-11-13-23-20(14-16)25-26(29-23)27(22-12-10-17(2)15-24(22)30(25)28)21-9-5-7-18-6-3-4-8-19(18)21/h5,7,9-15H,3-4,6,8H2,1-2H3.
What are the key properties of 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 413.54 g/mol, XLogP of 6.88, 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-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59573731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).