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

C24H27NOS — CID 59572327

IUPAC9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1csc(C)c1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C24H27NOS/c1-14-8-9-19-20(10-14)26-21-13-27-17(4)23(21)25(19)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3
InChIKeyJCTHNHUBHRSRRA-UHFFFAOYSA-N
MW377.55 g/mol
LogP7.85
Rot. Bonds1

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

9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine (PubChem CID 59572327) has the molecular formula C24H27NOS and a molecular weight of 377.55 g/mol. Its IUPAC name is 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine
PubChem CID59572327
Molecular FormulaC24H27NOS
Molecular Weight377.55 g/mol
Exact Mass377.18
IUPAC Name9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1csc(C)c1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C24H27NOS/c1-14-8-9-19-20(10-14)26-21-13-27-17(4)23(21)25(19)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3
InChIKeyJCTHNHUBHRSRRA-UHFFFAOYSA-N
XLogP7.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 57.85
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)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine?
The IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine (CID 59572327) is 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine?
The canonical SMILES for 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine is Cc1ccc2c(c1)Oc1csc(C)c1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine?
The InChIKey is JCTHNHUBHRSRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS/c1-14-8-9-19-20(10-14)26-21-13-27-17(4)23(21)25(19)22-15(2)11-18(12-16(22)3)24(5,6)7/h8-13H,1-7H3.
What are the key properties of 9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine?
9-(4-tert-butyl-2,6-dimethylphenyl)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine has a molecular weight of 377.55 g/mol, XLogP of 7.85, 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)-1,6-dimethylthieno[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 59572327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).