4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid

C17H10BrF2NO4S — CID 157167071

IUPAC4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Br)c23)c(F)c1
InChIInChI=1S/C17H10BrF2NO4S/c18-9-2-1-3-12-13(9)8(15(26-12)17(23)24)6-25-14-10(19)4-7(16(21)22)5-11(14)20/h1-5H,6H2,(H2,21,22)(H,23,24)
InChIKeyANAQPRUIYYZVIS-UHFFFAOYSA-N
MW442.24 g/mol
LogP4.32
Rot. Bonds5

About 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid

4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 157167071) has the molecular formula C17H10BrF2NO4S and a molecular weight of 442.24 g/mol. Its IUPAC name is 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID157167071
Molecular FormulaC17H10BrF2NO4S
Molecular Weight442.24 g/mol
Exact Mass440.95
IUPAC Name4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Br)c23)c(F)c1
InChIInChI=1S/C17H10BrF2NO4S/c18-9-2-1-3-12-13(9)8(15(26-12)17(23)24)6-25-14-10(19)4-7(16(21)22)5-11(14)20/h1-5H,6H2,(H2,21,22)(H,23,24)
InChIKeyANAQPRUIYYZVIS-UHFFFAOYSA-N
XLogP4.32
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid (CID 157167071) is 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Br)c23)c(F)c1.
What is the InChIKey of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ANAQPRUIYYZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF2NO4S/c18-9-2-1-3-12-13(9)8(15(26-12)17(23)24)6-25-14-10(19)4-7(16(21)22)5-11(14)20/h1-5H,6H2,(H2,21,22)(H,23,24).
What are the key properties of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid?
4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 442.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 157167071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).