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

C26H23NO3S — CID 59572951

IUPAC2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1c(oc3ccc(C)cc13)N2c1cccc2c1CCCC2
InChIInChI=1S/C26H23NO3S/c1-16-11-13-23-20(14-16)25-26(30-23)27(21-9-5-7-18-6-3-4-8-19(18)21)22-12-10-17(2)15-24(22)31(25,28)29/h5,7,9-15H,3-4,6,8H2,1-2H3
InChIKeyYGSWJRGLEBTXON-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.54
Rot. Bonds1

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

2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide (PubChem CID 59572951) has the molecular formula C26H23NO3S and a molecular weight of 429.54 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 11,11-dioxide.

Molecular Properties

Compound Name2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
PubChem CID59572951
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1c(oc3ccc(C)cc13)N2c1cccc2c1CCCC2
InChIInChI=1S/C26H23NO3S/c1-16-11-13-23-20(14-16)25-26(30-23)27(21-9-5-7-18-6-3-4-8-19(18)21)22-12-10-17(2)15-24(22)31(25,28)29/h5,7,9-15H,3-4,6,8H2,1-2H3
InChIKeyYGSWJRGLEBTXON-UHFFFAOYSA-N
XLogP6.54
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 11,11-dioxide?
The IUPAC name of 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide (CID 59572951) is 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide.
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 11,11-dioxide?
The canonical SMILES for 2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide is Cc1ccc2c(c1)S(=O)(=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 11,11-dioxide?
The InChIKey is YGSWJRGLEBTXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-16-11-13-23-20(14-16)25-26(30-23)27(21-9-5-7-18-6-3-4-8-19(18)21)22-12-10-17(2)15-24(22)31(25,28)29/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 11,11-dioxide?
2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide has a molecular weight of 429.54 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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 11,11-dioxide is sourced from PubChem (CID 59572951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).