3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid

C18H14F2O5S — CID 69355238

IUPAC3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3ccc(F)c(F)c3)c2cc1OC
InChIInChI=1S/C18H14F2O5S/c1-23-13-6-10-15(7-14(13)24-2)26-17(18(21)22)16(10)25-8-9-3-4-11(19)12(20)5-9/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyIKAOEQLWXSNKML-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.47
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid

3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 69355238) has the molecular formula C18H14F2O5S and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
PubChem CID69355238
Molecular FormulaC18H14F2O5S
Molecular Weight380.37 g/mol
Exact Mass380.05
IUPAC Name3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3ccc(F)c(F)c3)c2cc1OC
InChIInChI=1S/C18H14F2O5S/c1-23-13-6-10-15(7-14(13)24-2)26-17(18(21)22)16(10)25-8-9-3-4-11(19)12(20)5-9/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyIKAOEQLWXSNKML-UHFFFAOYSA-N
XLogP4.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid (CID 69355238) is 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OCc3ccc(F)c(F)c3)c2cc1OC.
What is the InChIKey of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is IKAOEQLWXSNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O5S/c1-23-13-6-10-15(7-14(13)24-2)26-17(18(21)22)16(10)25-8-9-3-4-11(19)12(20)5-9/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69355238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).