2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid

C17H15NO2S — CID 114909694

IUPAC2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C17H15NO2S/c1-11(16-10-12-6-2-5-9-15(12)21-16)18-14-8-4-3-7-13(14)17(19)20/h2-11,18H,1H3,(H,19,20)
InChIKeyUKKYBGLIPSWRFZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.77
Rot. Bonds4

About 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid

2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid (PubChem CID 114909694) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
PubChem CID114909694
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C17H15NO2S/c1-11(16-10-12-6-2-5-9-15(12)21-16)18-14-8-4-3-7-13(14)17(19)20/h2-11,18H,1H3,(H,19,20)
InChIKeyUKKYBGLIPSWRFZ-UHFFFAOYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
CID 57126744
2-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid (CID 114909694) is 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is UKKYBGLIPSWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11(16-10-12-6-2-5-9-15(12)21-16)18-14-8-4-3-7-13(14)17(19)20/h2-11,18H,1H3,(H,19,20).
What are the key properties of 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid?
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 297.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114909694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).