2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid

C19H18F3NO4S — CID 123281921

IUPAC2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid
SMILESCC1=C(C(F)(F)F)C=C(COc2cc(O)c3c(CC(=O)O)csc3c2)N(C)C1
InChIInChI=1S/C19H18F3NO4S/c1-10-7-23(2)12(4-14(10)19(20,21)22)8-27-13-5-15(24)18-11(3-17(25)26)9-28-16(18)6-13/h4-6,9,24H,3,7-8H2,1-2H3,(H,25,26)
InChIKeyGJGGSBUOQBZVND-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.32
Rot. Bonds5

About 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid

2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid (PubChem CID 123281921) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid
PubChem CID123281921
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid
SMILESCC1=C(C(F)(F)F)C=C(COc2cc(O)c3c(CC(=O)O)csc3c2)N(C)C1
InChIInChI=1S/C19H18F3NO4S/c1-10-7-23(2)12(4-14(10)19(20,21)22)8-27-13-5-15(24)18-11(3-17(25)26)9-28-16(18)6-13/h4-6,9,24H,3,7-8H2,1-2H3,(H,25,26)
InChIKeyGJGGSBUOQBZVND-UHFFFAOYSA-N
XLogP4.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid (CID 123281921) is 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid is CC1=C(C(F)(F)F)C=C(COc2cc(O)c3c(CC(=O)O)csc3c2)N(C)C1.
What is the InChIKey of 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid?
The InChIKey is GJGGSBUOQBZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-10-7-23(2)12(4-14(10)19(20,21)22)8-27-13-5-15(24)18-11(3-17(25)26)9-28-16(18)6-13/h4-6,9,24H,3,7-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid?
2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid has a molecular weight of 413.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 123281921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).