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

C14H17NO4S — CID 103264990

IUPAC2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCS(=O)CCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H17NO4S/c1-20(18)8-4-7-15-9-12-13(14(16)17)10-5-2-3-6-11(10)19-12/h2-3,5-6,15H,4,7-9H2,1H3,(H,16,17)
InChIKeyOIKYTUVNPHAYDO-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.99
Rot. Bonds7

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

2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103264990) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103264990
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCS(=O)CCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H17NO4S/c1-20(18)8-4-7-15-9-12-13(14(16)17)10-5-2-3-6-11(10)19-12/h2-3,5-6,15H,4,7-9H2,1H3,(H,16,17)
InChIKeyOIKYTUVNPHAYDO-UHFFFAOYSA-N
XLogP1.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[[3-(2-hydroxyethoxy)propylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106305518
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106238438
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103264990) is 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid is CS(=O)CCCNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is OIKYTUVNPHAYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-20(18)8-4-7-15-9-12-13(14(16)17)10-5-2-3-6-11(10)19-12/h2-3,5-6,15H,4,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).