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

C15H17NO3S — CID 106429889

IUPAC5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC=CCSCCNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H17NO3S/c1-2-6-20-7-5-16-10-11-3-4-13-12(8-11)9-14(19-13)15(17)18/h2-4,8-9,16H,1,5-7,10H2,(H,17,18)
InChIKeySCSUWMLUPHOCCB-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.14
Rot. Bonds8

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

5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106429889) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106429889
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC=CCSCCNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H17NO3S/c1-2-6-20-7-5-16-10-11-3-4-13-12(8-11)9-14(19-13)15(17)18/h2-4,8-9,16H,1,5-7,10H2,(H,17,18)
InChIKeySCSUWMLUPHOCCB-UHFFFAOYSA-N
XLogP3.14
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
CID 106429866
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
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-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 114187955
5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106419864
N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647770
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661

Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 106429889) is 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid is C=CCSCCNCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SCSUWMLUPHOCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-6-20-7-5-16-10-11-3-4-13-12(8-11)9-14(19-13)15(17)18/h2-4,8-9,16H,1,5-7,10H2,(H,17,18).
What are the key properties of 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106429889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).