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

C13H12ClNO3S — CID 55054156

IUPAC4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1ccc(N)cc1Cl
InChIInChI=1S/C13H12ClNO3S/c1-7-8(4-11(18-7)13(16)17)6-19-12-3-2-9(15)5-10(12)14/h2-5H,6,15H2,1H3,(H,16,17)
InChIKeyRUJIVHSYBAKBHH-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.81
Rot. Bonds4

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

4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 55054156) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID55054156
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1ccc(N)cc1Cl
InChIInChI=1S/C13H12ClNO3S/c1-7-8(4-11(18-7)13(16)17)6-19-12-3-2-9(15)5-10(12)14/h2-5H,6,15H2,1H3,(H,16,17)
InChIKeyRUJIVHSYBAKBHH-UHFFFAOYSA-N
XLogP3.81
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.81
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-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384
4-[(2,5-dichlorophenyl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63580050
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
4-[(2,4-difluorophenyl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63582698
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 55054156) is 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1ccc(N)cc1Cl.
What is the InChIKey of 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is RUJIVHSYBAKBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-7-8(4-11(18-7)13(16)17)6-19-12-3-2-9(15)5-10(12)14/h2-5H,6,15H2,1H3,(H,16,17).
What are the key properties of 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 297.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 55054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).