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

C18H12ClF2NO5S — CID 159213911

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(CO)ccc(Cl)c23)c(F)c1
InChIInChI=1S/C18H12ClF2NO5S/c19-10-2-1-7(5-23)15-13(10)9(16(28-15)18(25)26)6-27-14-11(20)3-8(17(22)24)4-12(14)21/h1-4,23H,5-6H2,(H2,22,24)(H,25,26)
InChIKeyKQVHIYHKWJQJRM-UHFFFAOYSA-N
MW427.81 g/mol
LogP3.70
Rot. Bonds6

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

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 159213911) has the molecular formula C18H12ClF2NO5S and a molecular weight of 427.81 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID159213911
Molecular FormulaC18H12ClF2NO5S
Molecular Weight427.81 g/mol
Exact Mass427.01
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(CO)ccc(Cl)c23)c(F)c1
InChIInChI=1S/C18H12ClF2NO5S/c19-10-2-1-7(5-23)15-13(10)9(16(28-15)18(25)26)6-27-14-11(20)3-8(17(22)24)4-12(14)21/h1-4,23H,5-6H2,(H2,22,24)(H,25,26)
InChIKeyKQVHIYHKWJQJRM-UHFFFAOYSA-N
XLogP3.70
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.70
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-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid (CID 159213911) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3c(CO)ccc(Cl)c23)c(F)c1.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is KQVHIYHKWJQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO5S/c19-10-2-1-7(5-23)15-13(10)9(16(28-15)18(25)26)6-27-14-11(20)3-8(17(22)24)4-12(14)21/h1-4,23H,5-6H2,(H2,22,24)(H,25,26).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 427.81 g/mol, XLogP of 3.70, 6 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-(hydroxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 159213911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).