methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C26H21FN4O3S3 — CID 19723468

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

methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 19723468) has the molecular formula C26H21FN4O3S3 and a molecular weight of 552.68 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• PubChem CID: 19723468
• Molecular Formula: C26H21FN4O3S3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.08
• IUPAC Name: methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)nnc1-c1csc2ccccc12
• InChI: InChI=1S/C26H21FN4O3S3/c1-3-31-23(19-13-35-20-7-5-4-6-17(19)20)29-30-26(31)37-14-21(32)28-24-22(25(33)34-2)18(12-36-24)15-8-10-16(27)11-9-15/h4-13H,3,14H2,1-2H3,(H,28,32)
• InChIKey: PJKKLOLHULDKLH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.56
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-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 19723468) is methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)nnc1-c1csc2ccccc12.

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

The InChIKey is PJKKLOLHULDKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S3/c1-3-31-23(19-13-35-20-7-5-4-6-17(19)20)29-30-26(31)37-14-21(32)28-24-22(25(33)34-2)18(12-36-24)15-8-10-16(27)11-9-15/h4-13H,3,14H2,1-2H3,(H,28,32).

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

methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19723468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).