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

C14H15NO3S2 — CID 80729994

IUPAC4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cc(N)ccc1SCc1cc(C(=O)O)sc1C
InChIInChI=1S/C14H15NO3S2/c1-8-9(5-13(20-8)14(16)17)7-19-12-4-3-10(15)6-11(12)18-2/h3-6H,7,15H2,1-2H3,(H,16,17)
InChIKeyCLYKRNRZPHLAAN-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.64
Rot. Bonds5

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

4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80729994) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80729994
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cc(N)ccc1SCc1cc(C(=O)O)sc1C
InChIInChI=1S/C14H15NO3S2/c1-8-9(5-13(20-8)14(16)17)7-19-12-4-3-10(15)6-11(12)18-2/h3-6H,7,15H2,1-2H3,(H,16,17)
InChIKeyCLYKRNRZPHLAAN-UHFFFAOYSA-N
XLogP3.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.64
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

4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
4-[(4-aminophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730790
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
4-[(2,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730073
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731457
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730471
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80729994) is 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is COc1cc(N)ccc1SCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CLYKRNRZPHLAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-8-9(5-13(20-8)14(16)17)7-19-12-4-3-10(15)6-11(12)18-2/h3-6H,7,15H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80729994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).