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

C21H24N4O5S — CID 647110

IUPACethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1
InChIInChI=1S/C21H24N4O5S/c1-4-29-20(27)15-6-5-7-16(12-15)22-18(26)13-31-21-24-23-19(25(21)9-11-28-3)17-8-10-30-14(17)2/h5-8,10,12H,4,9,11,13H2,1-3H3,(H,22,26)
InChIKeyPHNOCXSQCQJILS-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.40
Rot. Bonds10

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

ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 647110) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID647110
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Nameethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1
InChIInChI=1S/C21H24N4O5S/c1-4-29-20(27)15-6-5-7-16(12-15)22-18(26)13-31-21-24-23-19(25(21)9-11-28-3)17-8-10-30-14(17)2/h5-8,10,12H,4,9,11,13H2,1-3H3,(H,22,26)
InChIKeyPHNOCXSQCQJILS-UHFFFAOYSA-N
XLogP3.40
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 647110) is ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1.
What is the InChIKey of ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PHNOCXSQCQJILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-4-29-20(27)15-6-5-7-16(12-15)22-18(26)13-31-21-24-23-19(25(21)9-11-28-3)17-8-10-30-14(17)2/h5-8,10,12H,4,9,11,13H2,1-3H3,(H,22,26).
What are the key properties of ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 444.51 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 647110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).