6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid

C19H18FNO3S — CID 142782314

IUPAC6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1
InChIInChI=1S/C19H18FNO3S/c20-17-15(7-6-14-10-16(19(23)24)25-18(14)17)12-21(8-9-22)11-13-4-2-1-3-5-13/h1-7,10,22H,8-9,11-12H2,(H,23,24)
InChIKeyUKTWLAWBZGDCBS-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.73
Rot. Bonds7

About 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid

6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 142782314) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID142782314
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1
InChIInChI=1S/C19H18FNO3S/c20-17-15(7-6-14-10-16(19(23)24)25-18(14)17)12-21(8-9-22)11-13-4-2-1-3-5-13/h1-7,10,22H,8-9,11-12H2,(H,23,24)
InChIKeyUKTWLAWBZGDCBS-UHFFFAOYSA-N
XLogP3.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-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 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 142782314) is 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1.
What is the InChIKey of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is UKTWLAWBZGDCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c20-17-15(7-6-14-10-16(19(23)24)25-18(14)17)12-21(8-9-22)11-13-4-2-1-3-5-13/h1-7,10,22H,8-9,11-12H2,(H,23,24).
What are the key properties of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 142782314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).