6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid

C16H10N4O6S2 — CID 34055232

About 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 34055232) has the molecular formula C16H10N4O6S2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 34055232
• Molecular Formula: C16H10N4O6S2
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.00
• IUPAC Name: 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: N#Cc1cc(C(=O)O)c(=O)[nH]c1SCCSc1[nH]c(=O)c(C(=O)O)cc1C#N
• InChI: InChI=1S/C16H10N4O6S2/c17-5-7-3-9(15(23)24)11(21)19-13(7)27-1-2-28-14-8(6-18)4-10(16(25)26)12(22)20-14/h3-4H,1-2H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
• InChIKey: PEPAJRIZXXKQCE-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 187.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid (CID 34055232) is 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid is N#Cc1cc(C(=O)O)c(=O)[nH]c1SCCSc1[nH]c(=O)c(C(=O)O)cc1C#N.

What is the InChIKey of 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is PEPAJRIZXXKQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O6S2/c17-5-7-3-9(15(23)24)11(21)19-13(7)27-1-2-28-14-8(6-18)4-10(16(25)26)12(22)20-14/h3-4H,1-2H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26).

What are the key properties of 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid?

6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(5-carboxy-3-cyano-6-oxo-1H-pyridin-2-yl)sulfanyl]ethylsulfanyl]-5-cyano-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 34055232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).