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

C18H13F2NO5S — CID 158775267

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c12
InChIInChI=1S/C18H13F2NO5S/c1-25-12-3-2-4-13-14(12)9(16(27-13)18(23)24)7-26-15-10(19)5-8(17(21)22)6-11(15)20/h2-6H,7H2,1H3,(H2,21,22)(H,23,24)
InChIKeyIQJXMNMTUZOOTE-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.56
Rot. Bonds6

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

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 158775267) has the molecular formula C18H13F2NO5S and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID158775267
Molecular FormulaC18H13F2NO5S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c12
InChIInChI=1S/C18H13F2NO5S/c1-25-12-3-2-4-13-14(12)9(16(27-13)18(23)24)7-26-15-10(19)5-8(17(21)22)6-11(15)20/h2-6H,7H2,1H3,(H2,21,22)(H,23,24)
InChIKeyIQJXMNMTUZOOTE-UHFFFAOYSA-N
XLogP3.56
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.56
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-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid (CID 158775267) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid is COc1cccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c12.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is IQJXMNMTUZOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO5S/c1-25-12-3-2-4-13-14(12)9(16(27-13)18(23)24)7-26-15-10(19)5-8(17(21)22)6-11(15)20/h2-6H,7H2,1H3,(H2,21,22)(H,23,24).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 3.56, 6 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-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158775267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).