4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid

C16H9ClN2O6S — CID 174652543

IUPAC4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid
SMILESO=CN(c1ccc([N+](=O)[O-])o1)c1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C16H9ClN2O6S/c17-10-3-1-9(2-4-10)11-7-26-15(14(11)16(21)22)18(8-20)12-5-6-13(25-12)19(23)24/h1-8H,(H,21,22)
InChIKeyAJSBEGXXAQFFPD-UHFFFAOYSA-N
MW392.78 g/mol
LogP4.56
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid (PubChem CID 174652543) has the molecular formula C16H9ClN2O6S and a molecular weight of 392.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid
PubChem CID174652543
Molecular FormulaC16H9ClN2O6S
Molecular Weight392.78 g/mol
Exact Mass391.99
IUPAC Name4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid
SMILESO=CN(c1ccc([N+](=O)[O-])o1)c1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C16H9ClN2O6S/c17-10-3-1-9(2-4-10)11-7-26-15(14(11)16(21)22)18(8-20)12-5-6-13(25-12)19(23)24/h1-8H,(H,21,22)
InChIKeyAJSBEGXXAQFFPD-UHFFFAOYSA-N
XLogP4.56
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid (CID 174652543) is 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid is O=CN(c1ccc([N+](=O)[O-])o1)c1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid?
The InChIKey is AJSBEGXXAQFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O6S/c17-10-3-1-9(2-4-10)11-7-26-15(14(11)16(21)22)18(8-20)12-5-6-13(25-12)19(23)24/h1-8H,(H,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid has a molecular weight of 392.78 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 174652543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).