4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid

C17H9BrF3NO4S — CID 150454031

IUPAC4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(F)ccc(Br)c23)c(F)c1
InChIInChI=1S/C17H9BrF3NO4S/c18-8-1-2-9(19)15-12(8)7(14(27-15)17(24)25)5-26-13-10(20)3-6(16(22)23)4-11(13)21/h1-4H,5H2,(H2,22,23)(H,24,25)
InChIKeyHOKALUGGJDIANM-UHFFFAOYSA-N
MW460.23 g/mol
LogP4.46
Rot. Bonds5

About 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid

4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 150454031) has the molecular formula C17H9BrF3NO4S and a molecular weight of 460.23 g/mol. Its IUPAC name is 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID150454031
Molecular FormulaC17H9BrF3NO4S
Molecular Weight460.23 g/mol
Exact Mass458.94
IUPAC Name4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(F)ccc(Br)c23)c(F)c1
InChIInChI=1S/C17H9BrF3NO4S/c18-8-1-2-9(19)15-12(8)7(14(27-15)17(24)25)5-26-13-10(20)3-6(16(22)23)4-11(13)21/h1-4H,5H2,(H2,22,23)(H,24,25)
InChIKeyHOKALUGGJDIANM-UHFFFAOYSA-N
XLogP4.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 54.46
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]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 150454031) is 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(F)ccc(Br)c23)c(F)c1.
What is the InChIKey of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is HOKALUGGJDIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO4S/c18-8-1-2-9(19)15-12(8)7(14(27-15)17(24)25)5-26-13-10(20)3-6(16(22)23)4-11(13)21/h1-4H,5H2,(H2,22,23)(H,24,25).
What are the key properties of 4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
4-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 460.23 g/mol, XLogP of 4.46, 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]-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 150454031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).