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

C22H22F3NOS — CID 130285717

IUPAC2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine
SMILESC=C(CC)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(C)c12
InChIInChI=1S/C22H22F3NOS/c1-5-13(2)8-17-12-28-19-10-18(9-14(3)21(17)19)27-11-16-6-7-20(22(23,24)25)26-15(16)4/h6-7,9-10,12H,2,5,8,11H2,1,3-4H3
InChIKeyKABMISFEKIEATE-UHFFFAOYSA-N
MW405.49 g/mol
LogP7.02
Rot. Bonds6

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

2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine (PubChem CID 130285717) has the molecular formula C22H22F3NOS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine
PubChem CID130285717
Molecular FormulaC22H22F3NOS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine
SMILESC=C(CC)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(C)c12
InChIInChI=1S/C22H22F3NOS/c1-5-13(2)8-17-12-28-19-10-18(9-14(3)21(17)19)27-11-16-6-7-20(22(23,24)25)26-15(16)4/h6-7,9-10,12H,2,5,8,11H2,1,3-4H3
InChIKeyKABMISFEKIEATE-UHFFFAOYSA-N
XLogP7.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine (CID 130285717) is 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine is C=C(CC)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(C)c12.
What is the InChIKey of 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine?
The InChIKey is KABMISFEKIEATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NOS/c1-5-13(2)8-17-12-28-19-10-18(9-14(3)21(17)19)27-11-16-6-7-20(22(23,24)25)26-15(16)4/h6-7,9-10,12H,2,5,8,11H2,1,3-4H3.
What are the key properties of 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine?
2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine has a molecular weight of 405.49 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-methyl-3-(2-methylidenebutyl)-1-benzothiophen-6-yl]oxymethyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 130285717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).