methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate

C21H20F3NO3S — CID 118667005

IUPACmethyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2c(C)c(OCc3ccc(C(F)(F)F)nc3C)cc(C)c12
InChIInChI=1S/C21H20F3NO3S/c1-11-7-16(12(2)20-19(11)15(10-29-20)8-18(26)27-4)28-9-14-5-6-17(21(22,23)24)25-13(14)3/h5-7,10H,8-9H2,1-4H3
InChIKeyMBQPJUIIJLJLHY-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.53
Rot. Bonds5

About methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 118667005) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID118667005
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Namemethyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2c(C)c(OCc3ccc(C(F)(F)F)nc3C)cc(C)c12
InChIInChI=1S/C21H20F3NO3S/c1-11-7-16(12(2)20-19(11)15(10-29-20)8-18(26)27-4)28-9-14-5-6-17(21(22,23)24)25-13(14)3/h5-7,10H,8-9H2,1-4H3
InChIKeyMBQPJUIIJLJLHY-UHFFFAOYSA-N
XLogP5.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (CID 118667005) is methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2c(C)c(OCc3ccc(C(F)(F)F)nc3C)cc(C)c12.
What is the InChIKey of methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is MBQPJUIIJLJLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-11-7-16(12(2)20-19(11)15(10-29-20)8-18(26)27-4)28-9-14-5-6-17(21(22,23)24)25-13(14)3/h5-7,10H,8-9H2,1-4H3.
What are the key properties of methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 423.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-dimethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 118667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).