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

C26H25FN4O4S2 — CID 19640522

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

methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19640522) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19640522
• Molecular Formula: C26H25FN4O4S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.13
• IUPAC Name: methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OC)nnc1C(C)Oc1ccc(F)cc1
• InChI: InChI=1S/C26H25FN4O4S2/c1-4-31-23(16(2)35-19-12-10-18(27)11-13-19)29-30-26(31)37-15-21(32)28-24-22(25(33)34-3)20(14-36-24)17-8-6-5-7-9-17/h5-14,16H,4,15H2,1-3H3,(H,28,32)
• InChIKey: YOWWMUANXFGJQX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19640522) is methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OC)nnc1C(C)Oc1ccc(F)cc1.

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

The InChIKey is YOWWMUANXFGJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-4-31-23(16(2)35-19-12-10-18(27)11-13-19)29-30-26(31)37-15-21(32)28-24-22(25(33)34-3)20(14-36-24)17-8-6-5-7-9-17/h5-14,16H,4,15H2,1-3H3,(H,28,32).

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

methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19640522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).