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

C15H13NO3S — CID 103237396

IUPAC2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccs2)oc2ccccc12
InChIInChI=1S/C15H13NO3S/c17-15(18)14-11-5-1-2-6-12(11)19-13(14)9-16-8-10-4-3-7-20-10/h1-7,16H,8-9H2,(H,17,18)
InChIKeyRWKCUXDZFQBTHJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.48
Rot. Bonds5

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

2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103237396) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103237396
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccs2)oc2ccccc12
InChIInChI=1S/C15H13NO3S/c17-15(18)14-11-5-1-2-6-12(11)19-13(14)9-16-8-10-4-3-7-20-10/h1-7,16H,8-9H2,(H,17,18)
InChIKeyRWKCUXDZFQBTHJ-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

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Related Compounds

3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
2-(thiophen-2-ylmethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 62275297
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 103243288
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103236288
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302

Frequently Asked Questions

What is the IUPAC name of 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103237396) is 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNCc2cccs2)oc2ccccc12.
What is the InChIKey of 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is RWKCUXDZFQBTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(18)14-11-5-1-2-6-12(11)19-13(14)9-16-8-10-4-3-7-20-10/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-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 2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103237396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).