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

C15H15NO3S — CID 106429965

IUPAC3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC#CCSCCNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H15NO3S/c1-2-8-20-9-7-16-10-12-11-5-3-4-6-13(11)19-14(12)15(17)18/h1,3-6,16H,7-10H2,(H,17,18)
InChIKeyYDTQNNLRACEXOP-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.59
Rot. Bonds7

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

3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106429965) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106429965
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC#CCSCCNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H15NO3S/c1-2-8-20-9-7-16-10-12-11-5-3-4-6-13(11)19-14(12)15(17)18/h1,3-6,16H,7-10H2,(H,17,18)
InChIKeyYDTQNNLRACEXOP-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'}

Analyze 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
[5-[(2-prop-2-ynylsulfanylethylamino)methyl]furan-2-yl]methanol
CID 115654436
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953

Frequently Asked Questions

What is the IUPAC name of 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 106429965) is 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid is C#CCSCCNCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is YDTQNNLRACEXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-8-20-9-7-16-10-12-11-5-3-4-6-13(11)19-14(12)15(17)18/h1,3-6,16H,7-10H2,(H,17,18).
What are the key properties of 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(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 3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106429965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).