butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C23H22N7O5S+ — CID 53296316

About butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 53296316) has the molecular formula C23H22N7O5S+ and a molecular weight of 508.54 g/mol. Its IUPAC name is butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 53296316
• Molecular Formula: C23H22N7O5S+
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.14
• IUPAC Name: butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3c(=O)o[nH][n+]3C)c2C#N)cc1
• InChI: InChI=1S/C23H21N7O5S/c1-3-4-9-34-22(32)13-5-7-14(8-6-13)27-17(31)12-36-21-16(11-25)18(15(10-24)20(26)28-21)19-23(33)35-29-30(19)2/h5-8H,3-4,9,12H2,1-2H3,(H3-,26,27,28,29,31,32,33)/p+1
• InChIKey: XKUKQBYRHHDCNK-UHFFFAOYSA-O
• XLogP: 1.87
• TPSA: 191.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 53296316) is butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3c(=O)o[nH][n+]3C)c2C#N)cc1.

What is the InChIKey of butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is XKUKQBYRHHDCNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N7O5S/c1-3-4-9-34-22(32)13-5-7-14(8-6-13)27-17(31)12-36-21-16(11-25)18(15(10-24)20(26)28-21)19-23(33)35-29-30(19)2/h5-8H,3-4,9,12H2,1-2H3,(H3-,26,27,28,29,31,32,33)/p+1.

What are the key properties of butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?

butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 508.54 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53296316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).