4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid

C11H8N2O4S2 — CID 79140344

IUPAC4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1cnc(Sc2csc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S2/c1-6-2-8(13(16)17)10(12-4-6)19-7-3-9(11(14)15)18-5-7/h2-5H,1H3,(H,14,15)
InChIKeyNCPVAKKRPDRZNZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.21
Rot. Bonds4

About 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid

4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140344) has the molecular formula C11H8N2O4S2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79140344
Molecular FormulaC11H8N2O4S2
Molecular Weight296.33 g/mol
Exact Mass295.99
IUPAC Name4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1cnc(Sc2csc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4S2/c1-6-2-8(13(16)17)10(12-4-6)19-7-3-9(11(14)15)18-5-7/h2-5H,1H3,(H,14,15)
InChIKeyNCPVAKKRPDRZNZ-UHFFFAOYSA-N
XLogP3.21
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 81132262
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79139886
2,5-dimethyl-3-nitropyridine
CID 12626468
4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 116648319
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81438979
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
CID 114574123
4-(6-methylpyridazin-3-yl)sulfanylthiophene-2-carboxylic acid
CID 79140538

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid (CID 79140344) is 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid is Cc1cnc(Sc2csc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is NCPVAKKRPDRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S2/c1-6-2-8(13(16)17)10(12-4-6)19-7-3-9(11(14)15)18-5-7/h2-5H,1H3,(H,14,15).
What are the key properties of 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid?
4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).