disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate

C45H29N9Na2O7S2 — CID 158215459

About disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate

disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate (PubChem CID 158215459) has the molecular formula C45H29N9Na2O7S2 and a molecular weight of 917.90 g/mol. Its IUPAC name is disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate.

Molecular Properties

• Compound Name: disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate
• PubChem CID: 158215459
• Molecular Formula: C45H29N9Na2O7S2
• Molecular Weight: 917.90 g/mol
• Exact Mass: 917.14
• IUPAC Name: disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate
• SMILES: N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)[O-])cc1.N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C([O-])=NC2=NNNN2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C23H17N7O3S.C22H14N2O4S.2Na/c24-11-18-17(16-7-8-32-13-16)10-19(20-2-1-9-34-20)25-22(18)33-12-14-3-5-15(6-4-14)21(31)26-23-27-29-30-28-23;23-11-18-17(16-7-8-27-13-16)10-19(20-2-1-9-29-20)24-21(18)28-12-14-3-5-15(6-4-14)22(25)26;;/h1-10,13,29-30H,12H2,(H2,26,27,28,31);1-10,13H,12H2,(H,25,26);;/q;;2*+1/p-2
• InChIKey: INZSLXAHVVPKHX-UHFFFAOYSA-L
• XLogP: 0.40
• TPSA: 242.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.90
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate?

The IUPAC name of disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate (CID 158215459) is disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate.

What is the SMILES notation for disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate?

The canonical SMILES for disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate is N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)[O-])cc1.N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C([O-])=NC2=NNNN2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate?

The InChIKey is INZSLXAHVVPKHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H17N7O3S.C22H14N2O4S.2Na/c24-11-18-17(16-7-8-32-13-16)10-19(20-2-1-9-34-20)25-22(18)33-12-14-3-5-15(6-4-14)21(31)26-23-27-29-30-28-23;23-11-18-17(16-7-8-27-13-16)10-19(20-2-1-9-29-20)24-21(18)28-12-14-3-5-15(6-4-14)22(25)26;;/h1-10,13,29-30H,12H2,(H2,26,27,28,31);1-10,13H,12H2,(H,25,26);;/q;;2*+1/p-2.

What are the key properties of disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate?

disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate has a molecular weight of 917.90 g/mol, XLogP of 0.40, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate is sourced from PubChem (CID 158215459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).