ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C28H26ClFN4O4S2 — CID 17307154

About ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 17307154) has the molecular formula C28H26ClFN4O4S2 and a molecular weight of 601.13 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 17307154
• Molecular Formula: C28H26ClFN4O4S2
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.11
• IUPAC Name: ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nnc1C(C)Oc1ccc(F)cc1Cl
• InChI: InChI=1S/C28H26ClFN4O4S2/c1-4-13-34-25(17(3)38-22-12-11-19(30)14-21(22)29)32-33-28(34)40-16-23(35)31-26-24(27(36)37-5-2)20(15-39-26)18-9-7-6-8-10-18/h4,6-12,14-15,17H,1,5,13,16H2,2-3H3,(H,31,35)
• InChIKey: QFHSBFDVWUCPFY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 17307154) is ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nnc1C(C)Oc1ccc(F)cc1Cl.

What is the InChIKey of ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The InChIKey is QFHSBFDVWUCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O4S2/c1-4-13-34-25(17(3)38-22-12-11-19(30)14-21(22)29)32-33-28(34)40-16-23(35)31-26-24(27(36)37-5-2)20(15-39-26)18-9-7-6-8-10-18/h4,6-12,14-15,17H,1,5,13,16H2,2-3H3,(H,31,35).

What are the key properties of ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 601.13 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17307154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).