[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C24H20FN3O6S — CID 27953399

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 27953399) has the molecular formula C24H20FN3O6S and a molecular weight of 497.50 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• PubChem CID: 27953399
• Molecular Formula: C24H20FN3O6S
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.11
• IUPAC Name: [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• SMILES: O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1F
• InChI: InChI=1S/C24H20FN3O6S/c25-18-6-2-1-4-15(18)11-27-21(29)12-32-24(31)17-5-3-9-26-23(17)35-13-22(30)28-16-7-8-19-20(10-16)34-14-33-19/h1-10H,11-14H2,(H,27,29)(H,28,30)
• InChIKey: ZRKWBLKAXOMJNI-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 27953399) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1F.

What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The InChIKey is ZRKWBLKAXOMJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O6S/c25-18-6-2-1-4-15(18)11-27-21(29)12-32-24(31)17-5-3-9-26-23(17)35-13-22(30)28-16-7-8-19-20(10-16)34-14-33-19/h1-10H,11-14H2,(H,27,29)(H,28,30).

What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 27953399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).