diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C25H28FN5O6S2 — CID 3275210

About diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3275210) has the molecular formula C25H28FN5O6S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3275210
• Molecular Formula: C25H28FN5O6S2
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.15
• IUPAC Name: diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H28FN5O6S2/c1-6-36-23(34)18-13(3)19(24(35)37-7-2)39-22(18)28-20(32)14(4)38-25-30-29-17(31(25)5)12-27-21(33)15-10-8-9-11-16(15)26/h8-11,14H,6-7,12H2,1-5H3,(H,27,33)(H,28,32)
• InChIKey: SPRGOYTXBDLWRV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 3275210) is diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)c(C(=O)OCC)c1C.

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

The InChIKey is SPRGOYTXBDLWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O6S2/c1-6-36-23(34)18-13(3)19(24(35)37-7-2)39-22(18)28-20(32)14(4)38-25-30-29-17(31(25)5)12-27-21(33)15-10-8-9-11-16(15)26/h8-11,14H,6-7,12H2,1-5H3,(H,27,33)(H,28,32).

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

diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 577.66 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3275210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).