10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine

C24H25NO2S — CID 166606855

IUPAC10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine
SMILESCOc1ccc2c(c1)Sc1cc(OC)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25NO2S/c1-24(2,3)16-6-8-17(9-7-16)25-20-12-10-18(26-4)14-22(20)28-23-15-19(27-5)11-13-21(23)25/h6-15H,1-5H3
InChIKeyWCANKHPQAQKDQR-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.94
Rot. Bonds3

About 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine

10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine (PubChem CID 166606855) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine
PubChem CID166606855
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine
SMILESCOc1ccc2c(c1)Sc1cc(OC)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25NO2S/c1-24(2,3)16-6-8-17(9-7-16)25-20-12-10-18(26-4)14-22(20)28-23-15-19(27-5)11-13-21(23)25/h6-15H,1-5H3
InChIKeyWCANKHPQAQKDQR-UHFFFAOYSA-N
XLogP6.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine?
The IUPAC name of 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine (CID 166606855) is 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine.
What is the SMILES notation for 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine?
The canonical SMILES for 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine is COc1ccc2c(c1)Sc1cc(OC)ccc1N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine?
The InChIKey is WCANKHPQAQKDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-24(2,3)16-6-8-17(9-7-16)25-20-12-10-18(26-4)14-22(20)28-23-15-19(27-5)11-13-21(23)25/h6-15H,1-5H3.
What are the key properties of 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine?
10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine has a molecular weight of 391.54 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)-3,7-dimethoxyphenothiazine is sourced from PubChem (CID 166606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).