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

C23H19NOS — CID 59572465

IUPAC2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine
SMILESCc1ccc2c(c1)Sc1c(oc3ccc(C)cc13)N2c1ccccc1C
InChIInChI=1S/C23H19NOS/c1-14-9-11-20-17(12-14)22-23(25-20)24(18-7-5-4-6-16(18)3)19-10-8-15(2)13-21(19)26-22/h4-13H,1-3H3
InChIKeyNETSOYFFYXBJJE-UHFFFAOYSA-N
MW357.48 g/mol
LogP7.29
Rot. Bonds1

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

2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine (PubChem CID 59572465) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine.

Molecular Properties

Compound Name2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine
PubChem CID59572465
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC Name2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine
SMILESCc1ccc2c(c1)Sc1c(oc3ccc(C)cc13)N2c1ccccc1C
InChIInChI=1S/C23H19NOS/c1-14-9-11-20-17(12-14)22-23(25-20)24(18-7-5-4-6-16(18)3)19-10-8-15(2)13-21(19)26-22/h4-13H,1-3H3
InChIKeyNETSOYFFYXBJJE-UHFFFAOYSA-N
XLogP7.29
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 57.29
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-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine?
The IUPAC name of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine (CID 59572465) is 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine.
What is the SMILES notation for 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine?
The canonical SMILES for 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine is Cc1ccc2c(c1)Sc1c(oc3ccc(C)cc13)N2c1ccccc1C.
What is the InChIKey of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine?
The InChIKey is NETSOYFFYXBJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NOS/c1-14-9-11-20-17(12-14)22-23(25-20)24(18-7-5-4-6-16(18)3)19-10-8-15(2)13-21(19)26-22/h4-13H,1-3H3.
What are the key properties of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine?
2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine has a molecular weight of 357.48 g/mol, XLogP of 7.29, 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-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 59572465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).