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

C15H19NO3S — CID 103265358

IUPAC2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCSC(C)(C)CNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-15(2,20-3)9-16-8-12-13(14(17)18)10-6-4-5-7-11(10)19-12/h4-7,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyQSKIJLYGWHGIAC-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.36
Rot. Bonds6

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

2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103265358) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103265358
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCSC(C)(C)CNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-15(2,20-3)9-16-8-12-13(14(17)18)10-6-4-5-7-11(10)19-12/h4-7,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyQSKIJLYGWHGIAC-UHFFFAOYSA-N
XLogP3.36
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid with MolForge

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Related Compounds

2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103264532
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115777581

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103265358) is 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CSC(C)(C)CNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is QSKIJLYGWHGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2,20-3)9-16-8-12-13(14(17)18)10-6-4-5-7-11(10)19-12/h4-7,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103265358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).