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

C17H9BrClF2NO4S — CID 158882758

IUPAC7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(Br)ccc(Cl)c23)c(F)c1
InChIInChI=1S/C17H9BrClF2NO4S/c18-8-1-2-9(19)12-7(14(17(24)25)27-15(8)12)5-26-13-10(20)3-6(16(22)23)4-11(13)21/h1-4H,5H2,(H2,22,23)(H,24,25)
InChIKeyJDFSJNSQSRINAV-UHFFFAOYSA-N
MW476.68 g/mol
LogP4.97
Rot. Bonds5

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

7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 158882758) has the molecular formula C17H9BrClF2NO4S and a molecular weight of 476.68 g/mol. Its IUPAC name is 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID158882758
Molecular FormulaC17H9BrClF2NO4S
Molecular Weight476.68 g/mol
Exact Mass474.91
IUPAC Name7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(Br)ccc(Cl)c23)c(F)c1
InChIInChI=1S/C17H9BrClF2NO4S/c18-8-1-2-9(19)12-7(14(17(24)25)27-15(8)12)5-26-13-10(20)3-6(16(22)23)4-11(13)21/h1-4H,5H2,(H2,22,23)(H,24,25)
InChIKeyJDFSJNSQSRINAV-UHFFFAOYSA-N
XLogP4.97
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 158882758) is 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(Br)ccc(Cl)c23)c(F)c1.
What is the InChIKey of 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is JDFSJNSQSRINAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF2NO4S/c18-8-1-2-9(19)12-7(14(17(24)25)27-15(8)12)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 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 476.68 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158882758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).