4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid

C14H15NO3S — CID 79143661

IUPAC4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1cccc(N)c1C
InChIInChI=1S/C14H15NO3S/c1-8-11(15)4-3-5-13(8)19-7-10-6-12(14(16)17)18-9(10)2/h3-6H,7,15H2,1-2H3,(H,16,17)
InChIKeyJORUOTKXVKFCKV-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.47
Rot. Bonds4

About 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid

4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 79143661) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID79143661
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1cccc(N)c1C
InChIInChI=1S/C14H15NO3S/c1-8-11(15)4-3-5-13(8)19-7-10-6-12(14(16)17)18-9(10)2/h3-6H,7,15H2,1-2H3,(H,16,17)
InChIKeyJORUOTKXVKFCKV-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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

4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 112652428
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-methylaniline
CID 79143672
4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 79683440

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 79143661) is 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1cccc(N)c1C.
What is the InChIKey of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is JORUOTKXVKFCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8-11(15)4-3-5-13(8)19-7-10-6-12(14(16)17)18-9(10)2/h3-6H,7,15H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 79143661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).