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

C17H10ClF2NO5S — CID 161469575

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(O)ccc(Cl)c23)c(F)c1
InChIInChI=1S/C17H10ClF2NO5S/c18-8-1-2-11(22)15-12(8)7(14(27-15)17(24)25)5-26-13-9(19)3-6(16(21)23)4-10(13)20/h1-4,22H,5H2,(H2,21,23)(H,24,25)
InChIKeyWCWWFESQOZBPLE-UHFFFAOYSA-N
MW413.79 g/mol
LogP3.91
Rot. Bonds5

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

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid (PubChem CID 161469575) has the molecular formula C17H10ClF2NO5S and a molecular weight of 413.79 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid
PubChem CID161469575
Molecular FormulaC17H10ClF2NO5S
Molecular Weight413.79 g/mol
Exact Mass412.99
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(O)ccc(Cl)c23)c(F)c1
InChIInChI=1S/C17H10ClF2NO5S/c18-8-1-2-11(22)15-12(8)7(14(27-15)17(24)25)5-26-13-9(19)3-6(16(21)23)4-10(13)20/h1-4,22H,5H2,(H2,21,23)(H,24,25)
InChIKeyWCWWFESQOZBPLE-UHFFFAOYSA-N
XLogP3.91
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid (CID 161469575) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(O)ccc(Cl)c23)c(F)c1.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is WCWWFESQOZBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO5S/c18-8-1-2-11(22)15-12(8)7(14(27-15)17(24)25)5-26-13-9(19)3-6(16(21)23)4-10(13)20/h1-4,22H,5H2,(H2,21,23)(H,24,25).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 413.79 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-hydroxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 161469575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).