2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C49H43F3N12O4S7 — CID 123818402

About 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 123818402) has the molecular formula C49H43F3N12O4S7 and a molecular weight of 1145.43 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 123818402
• Molecular Formula: C49H43F3N12O4S7
• Molecular Weight: 1145.43 g/mol
• Exact Mass: 1144.15
• IUPAC Name: 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: COCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)CSc3nnc(-c4ccc(-c5ccc(NC(=O)CSc6nnc(-c7cccs7)n6C(F)(F)F)cc5)s4)n3CCSC)cc2)s1
• InChI: InChI=1S/C49H43F3N12O4S7/c1-68-24-22-62-43(56-59-46(62)71-27-40(65)53-32-7-4-3-5-8-32)38-20-18-35(74-38)30-10-14-33(15-11-30)54-41(66)28-72-47-60-57-44(63(47)23-26-69-2)39-21-19-36(75-39)31-12-16-34(17-13-31)55-42(67)29-73-48-61-58-45(37-9-6-25-70-37)64(48)49(50,51)52/h3-21,25H,22-24,26-29H2,1-2H3,(H,53,65)(H,54,66)(H,55,67)
• InChIKey: JWOZJFMVCDFGHO-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 188.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.43
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 123818402) is 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)CSc3nnc(-c4ccc(-c5ccc(NC(=O)CSc6nnc(-c7cccs7)n6C(F)(F)F)cc5)s4)n3CCSC)cc2)s1.

What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is JWOZJFMVCDFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43F3N12O4S7/c1-68-24-22-62-43(56-59-46(62)71-27-40(65)53-32-7-4-3-5-8-32)38-20-18-35(74-38)30-10-14-33(15-11-30)54-41(66)28-72-47-60-57-44(63(47)23-26-69-2)39-21-19-36(75-39)31-12-16-34(17-13-31)55-42(67)29-73-48-61-58-45(37-9-6-25-70-37)64(48)49(50,51)52/h3-21,25H,22-24,26-29H2,1-2H3,(H,53,65)(H,54,66)(H,55,67).

What are the key properties of 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 1145.43 g/mol, XLogP of 11.66, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methoxyethyl)-5-[5-[4-[[2-[[4-(2-methylsulfanylethyl)-5-[5-[4-[[2-[[5-thiophen-2-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 123818402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).