5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid

C14H15NO4S — CID 79829982

IUPAC5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCOc1cc(N)ccc1SC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H15NO4S/c1-8(10-4-5-11(19-10)14(16)17)20-13-6-3-9(15)7-12(13)18-2/h3-8H,15H2,1-2H3,(H,16,17)
InChIKeyFTAVSLMZOHPMII-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.42
Rot. Bonds5

About 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid

5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 79829982) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID79829982
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCOc1cc(N)ccc1SC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H15NO4S/c1-8(10-4-5-11(19-10)14(16)17)20-13-6-3-9(15)7-12(13)18-2/h3-8H,15H2,1-2H3,(H,16,17)
InChIKeyFTAVSLMZOHPMII-UHFFFAOYSA-N
XLogP3.42
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083637
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
2-(4-amino-2-methoxyphenyl)sulfanylpropanamide
CID 79822587
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
2-(4-amino-2-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 79830536
3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylbutanehydrazide
CID 79830633
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
2-(4-amino-2-methoxyphenyl)sulfanyl-N-pentan-2-ylpropanamide
CID 79829742
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[1-[bis(2-amino-2-oxoethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090734
2-(4-amino-2-methoxyphenyl)propanoic acid
CID 141079881

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid (CID 79829982) is 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid is COc1cc(N)ccc1SC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is FTAVSLMZOHPMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-8(10-4-5-11(19-10)14(16)17)20-13-6-3-9(15)7-12(13)18-2/h3-8H,15H2,1-2H3,(H,16,17).
What are the key properties of 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79829982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).