5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid

C13H11NO5S — CID 20990292

IUPAC5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO5S/c1-8-9(6-12(19-8)13(15)16)7-20-11-4-2-10(3-5-11)14(17)18/h2-6H,7H2,1H3,(H,15,16)
InChIKeyYEQWLWVVJSTLRU-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.49
Rot. Bonds5

About 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid

5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 20990292) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID20990292
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO5S/c1-8-9(6-12(19-8)13(15)16)7-20-11-4-2-10(3-5-11)14(17)18/h2-6H,7H2,1H3,(H,15,16)
InChIKeyYEQWLWVVJSTLRU-UHFFFAOYSA-N
XLogP3.49
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040
5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63378291
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80733625
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 20990292) is 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is YEQWLWVVJSTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-8-9(6-12(19-8)13(15)16)7-20-11-4-2-10(3-5-11)14(17)18/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid?
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20990292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).