3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid

C15H13NO3S — CID 103237368

IUPAC3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNCc1cccs1
InChIInChI=1S/C15H13NO3S/c17-15(18)14-12(9-16-8-10-4-3-7-20-10)11-5-1-2-6-13(11)19-14/h1-7,16H,8-9H2,(H,17,18)
InChIKeyBMTXSFVGVXLNPF-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.48
Rot. Bonds5

About 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103237368) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103237368
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNCc1cccs1
InChIInChI=1S/C15H13NO3S/c17-15(18)14-12(9-16-8-10-4-3-7-20-10)11-5-1-2-6-13(11)19-14/h1-7,16H,8-9H2,(H,17,18)
InChIKeyBMTXSFVGVXLNPF-UHFFFAOYSA-N
XLogP3.48
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-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

Related Compounds

2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429965
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350

Frequently Asked Questions

What is the IUPAC name of 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103237368) is 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNCc1cccs1.
What is the InChIKey of 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is BMTXSFVGVXLNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(18)14-12(9-16-8-10-4-3-7-20-10)11-5-1-2-6-13(11)19-14/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103237368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).