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

C17H10BrClFNO4S — CID 151801917

IUPAC3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Cl)c23)c(Br)c1
InChIInChI=1S/C17H10BrClFNO4S/c18-9-4-7(16(21)22)5-11(20)14(9)25-6-8-13-10(19)2-1-3-12(13)26-15(8)17(23)24/h1-5H,6H2,(H2,21,22)(H,23,24)
InChIKeyRYUDMIKXEXOGPU-UHFFFAOYSA-N
MW458.69 g/mol
LogP4.83
Rot. Bonds5

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

3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 151801917) has the molecular formula C17H10BrClFNO4S and a molecular weight of 458.69 g/mol. Its IUPAC name is 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID151801917
Molecular FormulaC17H10BrClFNO4S
Molecular Weight458.69 g/mol
Exact Mass456.92
IUPAC Name3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Cl)c23)c(Br)c1
InChIInChI=1S/C17H10BrClFNO4S/c18-9-4-7(16(21)22)5-11(20)14(9)25-6-8-13-10(19)2-1-3-12(13)26-15(8)17(23)24/h1-5H,6H2,(H2,21,22)(H,23,24)
InChIKeyRYUDMIKXEXOGPU-UHFFFAOYSA-N
XLogP4.83
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 151801917) is 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Cl)c23)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is RYUDMIKXEXOGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFNO4S/c18-9-4-7(16(21)22)5-11(20)14(9)25-6-8-13-10(19)2-1-3-12(13)26-15(8)17(23)24/h1-5H,6H2,(H2,21,22)(H,23,24).
What are the key properties of 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 458.69 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-carbamoyl-6-fluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 151801917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).