sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H22N5NaO3S2 — CID 58789646

About sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 58789646) has the molecular formula C25H22N5NaO3S2 and a molecular weight of 527.61 g/mol. Its IUPAC name is sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 58789646
• Molecular Formula: C25H22N5NaO3S2
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.11
• IUPAC Name: sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: O=C([O-])C1Cc2ccccc2CN1c1cccc(NCOc2ccc(-n3c(=S)[nH][nH]c3=S)cc2)c1.[Na+]
• InChI: InChI=1S/C25H23N5O3S2.Na/c31-23(32)22-12-16-4-1-2-5-17(16)14-29(22)20-7-3-6-18(13-20)26-15-33-21-10-8-19(9-11-21)30-24(34)27-28-25(30)35;/h1-11,13,22,26H,12,14-15H2,(H,27,34)(H,28,35)(H,31,32);/q;+1/p-1
• InChIKey: IDKRICNOEHGBPL-UHFFFAOYSA-M
• XLogP: 0.73
• TPSA: 101.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 58789646) is sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C([O-])C1Cc2ccccc2CN1c1cccc(NCOc2ccc(-n3c(=S)[nH][nH]c3=S)cc2)c1.[Na+].

What is the InChIKey of sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is IDKRICNOEHGBPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N5O3S2.Na/c31-23(32)22-12-16-4-1-2-5-17(16)14-29(22)20-7-3-6-18(13-20)26-15-33-21-10-8-19(9-11-21)30-24(34)27-28-25(30)35;/h1-11,13,22,26H,12,14-15H2,(H,27,34)(H,28,35)(H,31,32);/q;+1/p-1.

What are the key properties of sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 58789646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).