5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid

C14H17NO3S — CID 103265483

IUPAC5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCSC(C)CNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H17NO3S/c1-9(19-2)7-15-8-10-3-4-12-11(5-10)6-13(18-12)14(16)17/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyCGXGBMGNWCNRBN-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.97
Rot. Bonds6

About 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid

5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103265483) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103265483
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCSC(C)CNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H17NO3S/c1-9(19-2)7-15-8-10-3-4-12-11(5-10)6-13(18-12)14(16)17/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyCGXGBMGNWCNRBN-UHFFFAOYSA-N
XLogP2.97
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 106373614
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106419864
5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429889
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106191024

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103265483) is 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid is CSC(C)CNCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is CGXGBMGNWCNRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(19-2)7-15-8-10-3-4-12-11(5-10)6-13(18-12)14(16)17/h3-6,9,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103265483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).