ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C26H26N4O4S — CID 2954679

IUPACethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O4S/c1-3-33-25(32)19-10-12-20(13-11-19)27-24(31)17-35-26-29-28-23(16-15-22-14-9-18(2)34-22)30(26)21-7-5-4-6-8-21/h4-14H,3,15-17H2,1-2H3,(H,27,31)
InChIKeyUUANUEBEJXBMNX-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.86
Rot. Bonds10

About ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2954679) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2954679
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Nameethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O4S/c1-3-33-25(32)19-10-12-20(13-11-19)27-24(31)17-35-26-29-28-23(16-15-22-14-9-18(2)34-22)30(26)21-7-5-4-6-8-21/h4-14H,3,15-17H2,1-2H3,(H,27,31)
InChIKeyUUANUEBEJXBMNX-UHFFFAOYSA-N
XLogP4.86
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2954679) is ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is UUANUEBEJXBMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-3-33-25(32)19-10-12-20(13-11-19)27-24(31)17-35-26-29-28-23(16-15-22-14-9-18(2)34-22)30(26)21-7-5-4-6-8-21/h4-14H,3,15-17H2,1-2H3,(H,27,31).
What are the key properties of ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 490.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2954679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).