diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate

C19H25N5O8S — CID 46306449

About diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 46306449) has the molecular formula C19H25N5O8S and a molecular weight of 483.50 g/mol. Its IUPAC name is diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
• PubChem CID: 46306449
• Molecular Formula: C19H25N5O8S
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.14
• IUPAC Name: diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
• SMILES: CCOC(=O)c1c(C)oc(NC(=O)C(C)n2c(N)nnc2SCC(=O)OC)c1C(=O)OCC
• InChI: InChI=1S/C19H25N5O8S/c1-6-30-16(27)12-10(4)32-15(13(12)17(28)31-7-2)21-14(26)9(3)24-18(20)22-23-19(24)33-8-11(25)29-5/h9H,6-8H2,1-5H3,(H2,20,22)(H,21,26)
• InChIKey: JJHOAVVULPGUOF-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 177.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate?

The IUPAC name of diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate (CID 46306449) is diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate.

What is the SMILES notation for diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate?

The canonical SMILES for diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(C)n2c(N)nnc2SCC(=O)OC)c1C(=O)OCC.

What is the InChIKey of diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate?

The InChIKey is JJHOAVVULPGUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O8S/c1-6-30-16(27)12-10(4)32-15(13(12)17(28)31-7-2)21-14(26)9(3)24-18(20)22-23-19(24)33-8-11(25)29-5/h9H,6-8H2,1-5H3,(H2,20,22)(H,21,26).

What are the key properties of diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate?

diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 483.50 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 46306449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).