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

C18H13F3O5S — CID 69354613

IUPAC5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3c(F)ccc(F)c3F)c2cc1OC
InChIInChI=1S/C18H13F3O5S/c1-24-12-5-8-14(6-13(12)25-2)27-17(18(22)23)16(8)26-7-9-10(19)3-4-11(20)15(9)21/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeyBWELMMXPHLHWAO-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.61
Rot. Bonds6

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

5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid (PubChem CID 69354613) has the molecular formula C18H13F3O5S and a molecular weight of 398.36 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid
PubChem CID69354613
Molecular FormulaC18H13F3O5S
Molecular Weight398.36 g/mol
Exact Mass398.04
IUPAC Name5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3c(F)ccc(F)c3F)c2cc1OC
InChIInChI=1S/C18H13F3O5S/c1-24-12-5-8-14(6-13(12)25-2)27-17(18(22)23)16(8)26-7-9-10(19)3-4-11(20)15(9)21/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeyBWELMMXPHLHWAO-UHFFFAOYSA-N
XLogP4.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid (CID 69354613) is 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OCc3c(F)ccc(F)c3F)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid?
The InChIKey is BWELMMXPHLHWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O5S/c1-24-12-5-8-14(6-13(12)25-2)27-17(18(22)23)16(8)26-7-9-10(19)3-4-11(20)15(9)21/h3-6H,7H2,1-2H3,(H,22,23).
What are the key properties of 5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid?
5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid has a molecular weight of 398.36 g/mol, XLogP of 4.61, 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-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).