diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H25FN4O5S2 — CID 17267473

About diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 17267473) has the molecular formula C24H25FN4O5S2 and a molecular weight of 532.62 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 17267473
• Molecular Formula: C24H25FN4O5S2
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.13
• IUPAC Name: diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C24H25FN4O5S2/c1-5-12-29-20(15-8-10-16(25)11-9-15)27-28-24(29)35-13-17(30)26-21-18(22(31)33-6-2)14(4)19(36-21)23(32)34-7-3/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,26,30)
• InChIKey: ONNZIOQDSDXIDD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 17267473) is diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nnc1-c1ccc(F)cc1.

What is the InChIKey of diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is ONNZIOQDSDXIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S2/c1-5-12-29-20(15-8-10-16(25)11-9-15)27-28-24(29)35-13-17(30)26-21-18(22(31)33-6-2)14(4)19(36-21)23(32)34-7-3/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,26,30).

What are the key properties of diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 532.62 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 17267473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).