2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

C19H12ClN7O5S — CID 53295942

About 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (PubChem CID 53295942) has the molecular formula C19H12ClN7O5S and a molecular weight of 485.87 g/mol. Its IUPAC name is 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
• PubChem CID: 53295942
• Molecular Formula: C19H12ClN7O5S
• Molecular Weight: 485.87 g/mol
• Exact Mass: 485.03
• IUPAC Name: 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
• SMILES: C[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc2sc(C(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)c(N)c12
• InChI: InChI=1S/C19H12ClN7O5S/c1-27-13(19(31)32-26-27)10-8(5-21)15(23)25-17-11(10)12(22)14(33-17)16(28)24-6-2-3-9(20)7(4-6)18(29)30/h2-4H,1H3,(H6-,22,23,24,25,26,28,29,30,31)
• InChIKey: APMOQESAGJGBLR-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 207.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.87
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?

The IUPAC name of 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (CID 53295942) is 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.

What is the SMILES notation for 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?

The canonical SMILES for 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is C[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc2sc(C(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)c(N)c12.

What is the InChIKey of 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?

The InChIKey is APMOQESAGJGBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN7O5S/c1-27-13(19(31)32-26-27)10-8(5-21)15(23)25-17-11(10)12(22)14(33-17)16(28)24-6-2-3-9(20)7(4-6)18(29)30/h2-4H,1H3,(H6-,22,23,24,25,26,28,29,30,31).

What are the key properties of 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?

2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 485.87 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 53295942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).