3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid

C17H11F2NO4S — CID 158569771

IUPAC3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3ccc(F)c(F)c23)cc1
InChIInChI=1S/C17H11F2NO4S/c18-11-5-6-12-13(14(11)19)10(15(25-12)17(22)23)7-24-9-3-1-8(2-4-9)16(20)21/h1-6H,7H2,(H2,20,21)(H,22,23)
InChIKeyHRXXAGXMHFAKCQ-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.56
Rot. Bonds5

About 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 158569771) has the molecular formula C17H11F2NO4S and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid
PubChem CID158569771
Molecular FormulaC17H11F2NO4S
Molecular Weight363.34 g/mol
Exact Mass363.04
IUPAC Name3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3ccc(F)c(F)c23)cc1
InChIInChI=1S/C17H11F2NO4S/c18-11-5-6-12-13(14(11)19)10(15(25-12)17(22)23)7-24-9-3-1-8(2-4-9)16(20)21/h1-6H,7H2,(H2,20,21)(H,22,23)
InChIKeyHRXXAGXMHFAKCQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid (CID 158569771) is 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc(OCc2c(C(=O)O)sc3ccc(F)c(F)c23)cc1.
What is the InChIKey of 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is HRXXAGXMHFAKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO4S/c18-11-5-6-12-13(14(11)19)10(15(25-12)17(22)23)7-24-9-3-1-8(2-4-9)16(20)21/h1-6H,7H2,(H2,20,21)(H,22,23).
What are the key properties of 3-[(4-carbamoylphenoxy)methyl]-4,5-difluoro-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoylphenoxy)methyl]-4,5-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]-4,5-difluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158569771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).