3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C18H14FNO3S — CID 151145617

IUPAC3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(CCc2c(C(=O)O)sc3cccc(F)c23)cc1
InChIInChI=1S/C18H14FNO3S/c19-13-2-1-3-14-15(13)12(16(24-14)18(22)23)9-6-10-4-7-11(8-5-10)17(20)21/h1-5,7-8H,6,9H2,(H2,20,21)(H,22,23)
InChIKeyMXDFRXJLQWDNQZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.62
Rot. Bonds5

About 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 151145617) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID151145617
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(CCc2c(C(=O)O)sc3cccc(F)c23)cc1
InChIInChI=1S/C18H14FNO3S/c19-13-2-1-3-14-15(13)12(16(24-14)18(22)23)9-6-10-4-7-11(8-5-10)17(20)21/h1-5,7-8H,6,9H2,(H2,20,21)(H,22,23)
InChIKeyMXDFRXJLQWDNQZ-UHFFFAOYSA-N
XLogP3.62
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 151145617) is 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc(CCc2c(C(=O)O)sc3cccc(F)c23)cc1.
What is the InChIKey of 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is MXDFRXJLQWDNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c19-13-2-1-3-14-15(13)12(16(24-14)18(22)23)9-6-10-4-7-11(8-5-10)17(20)21/h1-5,7-8H,6,9H2,(H2,20,21)(H,22,23).
What are the key properties of 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 151145617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).