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

C16H15NO3S — CID 103249708

IUPAC3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(NCc1c(C(=O)O)oc2ccccc12)c1ccsc1
InChIInChI=1S/C16H15NO3S/c1-10(11-6-7-21-9-11)17-8-13-12-4-2-3-5-14(12)20-15(13)16(18)19/h2-7,9-10,17H,8H2,1H3,(H,18,19)
InChIKeyHEVLQUYFZKYXRB-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.04
Rot. Bonds5

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

3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103249708) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103249708
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(NCc1c(C(=O)O)oc2ccccc12)c1ccsc1
InChIInChI=1S/C16H15NO3S/c1-10(11-6-7-21-9-11)17-8-13-12-4-2-3-5-14(12)20-15(13)16(18)19/h2-7,9-10,17H,8H2,1H3,(H,18,19)
InChIKeyHEVLQUYFZKYXRB-UHFFFAOYSA-N
XLogP4.04
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(dimethylamino)methyl]-N-(2-hydroxy-2-thiophen-3-ylethyl)-1-benzofuran-2-carboxamide
CID 71990827
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
2-[(1-thiophen-3-ylethylamino)methyl]pyridine-3-carboxylic acid
CID 114198700

Frequently Asked Questions

What is the IUPAC name of 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103249708) is 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid is CC(NCc1c(C(=O)O)oc2ccccc12)c1ccsc1.
What is the InChIKey of 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is HEVLQUYFZKYXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10(11-6-7-21-9-11)17-8-13-12-4-2-3-5-14(12)20-15(13)16(18)19/h2-7,9-10,17H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103249708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).