2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C56H50N12O9S7 — CID 123588927

About 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 123588927) has the molecular formula C56H50N12O9S7 and a molecular weight of 1259.56 g/mol. Its IUPAC name is 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 123588927
• Molecular Formula: C56H50N12O9S7
• Molecular Weight: 1259.56 g/mol
• Exact Mass: 1258.19
• IUPAC Name: 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: COC(Cn1c(SCC(=O)Nc2ccc(-c3cc(-c4nnc(SCC(=O)Nc5ccccc5)n4CC4OCCO4)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)CSc3nnc(-c4ccsc4)n3S(=O)(=O)c3ccccc3)cc2)c1)OC
• InChI: InChI=1S/C56H50N12O9S7/c1-74-49(75-2)27-66-51(38-25-44(79-30-38)35-15-19-42(20-16-35)59-48(71)34-83-56-65-62-53(37-21-24-78-29-37)68(56)84(72,73)43-11-7-4-8-12-43)60-63-54(66)81-33-47(70)58-41-17-13-36(14-18-41)45-26-39(31-80-45)52-61-64-55(67(52)28-50-76-22-23-77-50)82-32-46(69)57-40-9-5-3-6-10-40/h3-21,24-26,29-31,49-50H,22-23,27-28,32-34H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)
• InChIKey: WHGHQDIELAILBO-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 250.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.56
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 123588927) is 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COC(Cn1c(SCC(=O)Nc2ccc(-c3cc(-c4nnc(SCC(=O)Nc5ccccc5)n4CC4OCCO4)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)CSc3nnc(-c4ccsc4)n3S(=O)(=O)c3ccccc3)cc2)c1)OC.

What is the InChIKey of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is WHGHQDIELAILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N12O9S7/c1-74-49(75-2)27-66-51(38-25-44(79-30-38)35-15-19-42(20-16-35)59-48(71)34-83-56-65-62-53(37-21-24-78-29-37)68(56)84(72,73)43-11-7-4-8-12-43)60-63-54(66)81-33-47(70)58-41-17-13-36(14-18-41)45-26-39(31-80-45)52-61-64-55(67(52)28-50-76-22-23-77-50)82-32-46(69)57-40-9-5-3-6-10-40/h3-21,24-26,29-31,49-50H,22-23,27-28,32-34H2,1-2H3,(H,57,69)(H,58,70)(H,59,71).

What are the key properties of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 1259.56 g/mol, XLogP of 10.40, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[[4-(benzenesulfonyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-4-(1,3-dioxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 123588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).