4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid

C14H15NO4S — CID 79511384

IUPAC4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1ccc(N)c(SCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C14H15NO4S/c1-8-9(5-12(19-8)14(16)17)7-20-13-6-10(18-2)3-4-11(13)15/h3-6H,7,15H2,1-2H3,(H,16,17)
InChIKeyTZRZMIQUSFDQCI-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.17
Rot. Bonds5

About 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid

4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 79511384) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID79511384
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1ccc(N)c(SCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C14H15NO4S/c1-8-9(5-12(19-8)14(16)17)7-20-13-6-10(18-2)3-4-11(13)15/h3-6H,7,15H2,1-2H3,(H,16,17)
InChIKeyTZRZMIQUSFDQCI-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 79511384) is 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is COc1ccc(N)c(SCc2cc(C(=O)O)oc2C)c1.
What is the InChIKey of 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is TZRZMIQUSFDQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-8-9(5-12(19-8)14(16)17)7-20-13-6-10(18-2)3-4-11(13)15/h3-6H,7,15H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 79511384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).