9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine

C23H25NOS — CID 59572384

IUPAC9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2ccccc2Oc2csc(C)c21
InChIInChI=1S/C23H25NOS/c1-14-11-17(23(4,5)6)12-15(2)21(14)24-18-9-7-8-10-19(18)25-20-13-26-16(3)22(20)24/h7-13H,1-6H3
InChIKeyZPDGQFPLWUJBIW-UHFFFAOYSA-N
MW363.53 g/mol
LogP7.55
Rot. Bonds1

About 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine

9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine (PubChem CID 59572384) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine
PubChem CID59572384
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2ccccc2Oc2csc(C)c21
InChIInChI=1S/C23H25NOS/c1-14-11-17(23(4,5)6)12-15(2)21(14)24-18-9-7-8-10-19(18)25-20-13-26-16(3)22(20)24/h7-13H,1-6H3
InChIKeyZPDGQFPLWUJBIW-UHFFFAOYSA-N
XLogP7.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine?
The IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine (CID 59572384) is 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine?
The canonical SMILES for 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine is Cc1cc(C(C)(C)C)cc(C)c1N1c2ccccc2Oc2csc(C)c21.
What is the InChIKey of 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine?
The InChIKey is ZPDGQFPLWUJBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOS/c1-14-11-17(23(4,5)6)12-15(2)21(14)24-18-9-7-8-10-19(18)25-20-13-26-16(3)22(20)24/h7-13H,1-6H3.
What are the key properties of 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine?
9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine has a molecular weight of 363.53 g/mol, XLogP of 7.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2,6-dimethylphenyl)-1-methylthieno[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 59572384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).