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

C15H15NO3S — CID 106430011

IUPAC5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC#CCSCCNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H15NO3S/c1-2-6-20-7-5-16-10-11-3-4-13-12(8-11)9-14(19-13)15(17)18/h1,3-4,8-9,16H,5-7,10H2,(H,17,18)
InChIKeyAGMAUKWJPPRSKF-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.59
Rot. Bonds7

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

5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106430011) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106430011
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC#CCSCCNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H15NO3S/c1-2-6-20-7-5-16-10-11-3-4-13-12(8-11)9-14(19-13)15(17)18/h1,3-4,8-9,16H,5-7,10H2,(H,17,18)
InChIKeyAGMAUKWJPPRSKF-UHFFFAOYSA-N
XLogP2.59
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429889
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
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
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106419864
N-[(4-methylsulfanylphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642878
3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429965
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984

Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 106430011) is 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid is C#CCSCCNCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is AGMAUKWJPPRSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-6-20-7-5-16-10-11-3-4-13-12(8-11)9-14(19-13)15(17)18/h1,3-4,8-9,16H,5-7,10H2,(H,17,18).
What are the key properties of 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106430011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).