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

C19H14ClF2NO5S — CID 158780757

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCc1ccc(Cl)c2c(COc3c(F)cc(C(N)=O)cc3F)c(C(=O)O)sc12
InChIInChI=1S/C19H14ClF2NO5S/c1-27-6-8-2-3-11(20)14-10(17(19(25)26)29-16(8)14)7-28-15-12(21)4-9(18(23)24)5-13(15)22/h2-5H,6-7H2,1H3,(H2,23,24)(H,25,26)
InChIKeyIRAXTFHSOKRJIF-UHFFFAOYSA-N
MW441.84 g/mol
LogP4.36
Rot. Bonds7

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

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 158780757) has the molecular formula C19H14ClF2NO5S and a molecular weight of 441.84 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID158780757
Molecular FormulaC19H14ClF2NO5S
Molecular Weight441.84 g/mol
Exact Mass441.02
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCOCc1ccc(Cl)c2c(COc3c(F)cc(C(N)=O)cc3F)c(C(=O)O)sc12
InChIInChI=1S/C19H14ClF2NO5S/c1-27-6-8-2-3-11(20)14-10(17(19(25)26)29-16(8)14)7-28-15-12(21)4-9(18(23)24)5-13(15)22/h2-5H,6-7H2,1H3,(H2,23,24)(H,25,26)
InChIKeyIRAXTFHSOKRJIF-UHFFFAOYSA-N
XLogP4.36
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-(methoxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid (CID 158780757) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid is COCc1ccc(Cl)c2c(COc3c(F)cc(C(N)=O)cc3F)c(C(=O)O)sc12.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is IRAXTFHSOKRJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO5S/c1-27-6-8-2-3-11(20)14-10(17(19(25)26)29-16(8)14)7-28-15-12(21)4-9(18(23)24)5-13(15)22/h2-5H,6-7H2,1H3,(H2,23,24)(H,25,26).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-(methoxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 441.84 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 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-(methoxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158780757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).