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

C14H17NO4S — CID 103265730

IUPAC2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(CNCc1oc2ccccc2c1C(=O)O)S(C)=O
InChIInChI=1S/C14H17NO4S/c1-9(20(2)18)7-15-8-12-13(14(16)17)10-5-3-4-6-11(10)19-12/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyALGMCWWIAHPQNN-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.99
Rot. Bonds6

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

2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103265730) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103265730
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(CNCc1oc2ccccc2c1C(=O)O)S(C)=O
InChIInChI=1S/C14H17NO4S/c1-9(20(2)18)7-15-8-12-13(14(16)17)10-5-3-4-6-11(10)19-12/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyALGMCWWIAHPQNN-UHFFFAOYSA-N
XLogP1.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 107753324

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103265730) is 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid is CC(CNCc1oc2ccccc2c1C(=O)O)S(C)=O.
What is the InChIKey of 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is ALGMCWWIAHPQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(20(2)18)7-15-8-12-13(14(16)17)10-5-3-4-6-11(10)19-12/h3-6,9,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103265730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).