5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid

C19H15F3O5S — CID 69356525

IUPAC5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H15F3O5S/c1-25-13-7-12-15(8-14(13)26-2)28-17(18(23)24)16(12)27-9-10-4-3-5-11(6-10)19(20,21)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyORVIBWCDGPXGAY-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.21
Rot. Bonds6

About 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid

5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 69356525) has the molecular formula C19H15F3O5S and a molecular weight of 412.39 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID69356525
Molecular FormulaC19H15F3O5S
Molecular Weight412.39 g/mol
Exact Mass412.06
IUPAC Name5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H15F3O5S/c1-25-13-7-12-15(8-14(13)26-2)28-17(18(23)24)16(12)27-9-10-4-3-5-11(6-10)19(20,21)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyORVIBWCDGPXGAY-UHFFFAOYSA-N
XLogP5.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rintodestrant
CID 129205616
Tibenelast
CID 59913
(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205512
4-[6-(3-{[2-(3-Carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531666
Methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058320
5-Benzyloxy-3-isopropoxy-benzo[b]thiophene-2-carboxylic acid
CID 14673588
[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221051
US10730849, Example 53
CID 134392023
Ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
CID 11463596
[3-(Methyloxy)-4-({3-[3-methyl-6-(trifluoromethyl)-1-benzothien-2-yl]heptyl}oxy)phenyl]acetic acid
CID 11466064
Methyl 3,5,6-trimethoxybenzo[b]thiophene-2-carboxylate
CID 21517048
3-[[4-(Trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
CID 69121072

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid (CID 69356525) is 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OCc3cccc(C(F)(F)F)c3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ORVIBWCDGPXGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O5S/c1-25-13-7-12-15(8-14(13)26-2)28-17(18(23)24)16(12)27-9-10-4-3-5-11(6-10)19(20,21)22/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid?
5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69356525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).