3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine

C18H16F3NOS — CID 141377546

IUPAC3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1nc(C(F)(F)F)ccc1COc1cc(C)c2ccsc2c1C
InChIInChI=1S/C18H16F3NOS/c1-10-8-15(11(2)17-14(10)6-7-24-17)23-9-13-4-5-16(18(19,20)21)22-12(13)3/h4-8H,9H2,1-3H3
InChIKeyXSDWZGWXMUWHJE-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.82
Rot. Bonds3

About 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine

3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine (PubChem CID 141377546) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine
PubChem CID141377546
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1nc(C(F)(F)F)ccc1COc1cc(C)c2ccsc2c1C
InChIInChI=1S/C18H16F3NOS/c1-10-8-15(11(2)17-14(10)6-7-24-17)23-9-13-4-5-16(18(19,20)21)22-12(13)3/h4-8H,9H2,1-3H3
InChIKeyXSDWZGWXMUWHJE-UHFFFAOYSA-N
XLogP5.82
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-((2,6-Dimethylpyridin-3-yl)methoxy)-4-(trifluoromethyl)-1-benzothiophen-3-yl)acetic acid
CID 89767800
2-[6-[[2-Methyl-6-(trifluoromethyl)pyridin-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 89767850
(4-Fluoro-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767876
(6-((2,6-Dimethylpyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767911
(4,7-Dimethyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767951
(4-Methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89767990
(7-Fluoro-4-methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89768174
Methyl(4-methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 89775295
Methyl(7-fluoro-4-methyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 89775297
Ethyl(6-((2,6-dimethylpyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667000
Methyl(4,7-dimethyl-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667005
Methyl(4-fluoro-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667067

Frequently Asked Questions

What is the IUPAC name of 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine?
The IUPAC name of 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine (CID 141377546) is 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine is Cc1nc(C(F)(F)F)ccc1COc1cc(C)c2ccsc2c1C.
What is the InChIKey of 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine?
The InChIKey is XSDWZGWXMUWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS/c1-10-8-15(11(2)17-14(10)6-7-24-17)23-9-13-4-5-16(18(19,20)21)22-12(13)3/h4-8H,9H2,1-3H3.
What are the key properties of 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine?
3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 351.39 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,7-dimethyl-1-benzothiophen-6-yl)oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 141377546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).