(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C24H20N2O8S — CID 55340588

About (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 55340588) has the molecular formula C24H20N2O8S and a molecular weight of 496.50 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• PubChem CID: 55340588
• Molecular Formula: C24H20N2O8S
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.09
• IUPAC Name: (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(OC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c(OC)c1
• InChI: InChI=1S/C24H20N2O8S/c1-30-19-10-14(23(28)31-2)5-7-18(19)34-24(29)16-4-3-9-25-22(16)35-12-21(27)26-15-6-8-17-20(11-15)33-13-32-17/h3-11H,12-13H2,1-2H3,(H,26,27)
• InChIKey: CFRIAWRCFXRJLD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 55340588) is (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is COC(=O)c1ccc(OC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c(OC)c1.

What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The InChIKey is CFRIAWRCFXRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S/c1-30-19-10-14(23(28)31-2)5-7-18(19)34-24(29)16-4-3-9-25-22(16)35-12-21(27)26-15-6-8-17-20(11-15)33-13-32-17/h3-11H,12-13H2,1-2H3,(H,26,27).

What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 55340588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).