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

C14H15NO3S — CID 79141045

IUPAC5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCc1ccc(N)cc1SC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H15NO3S/c1-8-3-4-10(15)7-13(8)19-9(2)11-5-6-12(18-11)14(16)17/h3-7,9H,15H2,1-2H3,(H,16,17)
InChIKeyHKSFPBRGUGQEBI-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.72
Rot. Bonds4

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

5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 79141045) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID79141045
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCc1ccc(N)cc1SC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H15NO3S/c1-8-3-4-10(15)7-13(8)19-9(2)11-5-6-12(18-11)14(16)17/h3-7,9H,15H2,1-2H3,(H,16,17)
InChIKeyHKSFPBRGUGQEBI-UHFFFAOYSA-N
XLogP3.72
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79829982
methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083637
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
CID 79084512
2-(5-amino-2-methylphenyl)sulfanyl-N-propylpropanamide
CID 79141692
5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979672
5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
CID 79084857
benzene-1,4-diamine;furan-2,5-dicarboxylic acid
CID 160946255

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid (CID 79141045) is 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid is Cc1ccc(N)cc1SC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is HKSFPBRGUGQEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8-3-4-10(15)7-13(8)19-9(2)11-5-6-12(18-11)14(16)17/h3-7,9H,15H2,1-2H3,(H,16,17).
What are the key properties of 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79141045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).