ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate

C23H32N4O3S2 — CID 42903220

About ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate

ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (PubChem CID 42903220) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
• PubChem CID: 42903220
• Molecular Formula: C23H32N4O3S2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.19
• IUPAC Name: ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
• SMILES: CCOC(=O)CCCNC(=O)CSc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2
• InChI: InChI=1S/C23H32N4O3S2/c1-3-30-21(29)7-4-10-24-20(28)14-32-23-26-25-22(19-6-5-11-31-19)27(23)15(2)18-13-16-8-9-17(18)12-16/h5-6,11,15-18H,3-4,7-10,12-14H2,1-2H3,(H,24,28)
• InChIKey: MYSBUGJQCBLZLF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?

The IUPAC name of ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (CID 42903220) is ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.

What is the SMILES notation for ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?

The canonical SMILES for ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2.

What is the InChIKey of ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?

The InChIKey is MYSBUGJQCBLZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-3-30-21(29)7-4-10-24-20(28)14-32-23-26-25-22(19-6-5-11-31-19)27(23)15(2)18-13-16-8-9-17(18)12-16/h5-6,11,15-18H,3-4,7-10,12-14H2,1-2H3,(H,24,28).

What are the key properties of ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?

ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate has a molecular weight of 476.67 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 42903220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).