3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid

C17H11F2NO4S — CID 161043191

IUPAC3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3cc(F)cc(F)c23)cc1
InChIInChI=1S/C17H11F2NO4S/c18-9-5-12(19)14-11(15(17(22)23)25-13(14)6-9)7-24-10-3-1-8(2-4-10)16(20)21/h1-6H,7H2,(H2,20,21)(H,22,23)
InChIKeyUBDKNDXGRAXOLK-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.56
Rot. Bonds5

About 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 161043191) has the molecular formula C17H11F2NO4S and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid
PubChem CID161043191
Molecular FormulaC17H11F2NO4S
Molecular Weight363.34 g/mol
Exact Mass363.04
IUPAC Name3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3cc(F)cc(F)c23)cc1
InChIInChI=1S/C17H11F2NO4S/c18-9-5-12(19)14-11(15(17(22)23)25-13(14)6-9)7-24-10-3-1-8(2-4-10)16(20)21/h1-6H,7H2,(H2,20,21)(H,22,23)
InChIKeyUBDKNDXGRAXOLK-UHFFFAOYSA-N
XLogP3.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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US11613525, Example 101
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US11613525, Example 118
CID 161548381
US11613525, Example 71
CID 151801917
US11613525, Example 16
CID 158569771
US11613525, Example 96
CID 158775267
US11613525, Example 105
CID 158780757
US11613525, Example 104
CID 159213911

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid (CID 161043191) is 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc(OCc2c(C(=O)O)sc3cc(F)cc(F)c23)cc1.
What is the InChIKey of 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is UBDKNDXGRAXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO4S/c18-9-5-12(19)14-11(15(17(22)23)25-13(14)6-9)7-24-10-3-1-8(2-4-10)16(20)21/h1-6H,7H2,(H2,20,21)(H,22,23).
What are the key properties of 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylphenoxy)methyl]-4,6-difluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 161043191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).