ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C21H20N6O4S2 — CID 3177765

IUPACethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1
InChIInChI=1S/C21H20N6O4S2/c1-2-30-18(29)9-15-12-32-20(23-15)24-17(28)13-33-21-26-25-19(14-5-3-7-22-10-14)27(21)11-16-6-4-8-31-16/h3-8,10,12H,2,9,11,13H2,1H3,(H,23,24,28)
InChIKeyORYUYNQCRHQEEP-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.27
Rot. Bonds10

About ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3177765) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID3177765
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Nameethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1
InChIInChI=1S/C21H20N6O4S2/c1-2-30-18(29)9-15-12-32-20(23-15)24-17(28)13-33-21-26-25-19(14-5-3-7-22-10-14)27(21)11-16-6-4-8-31-16/h3-8,10,12H,2,9,11,13H2,1H3,(H,23,24,28)
InChIKeyORYUYNQCRHQEEP-UHFFFAOYSA-N
XLogP3.27
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 3177765) is ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ORYUYNQCRHQEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-2-30-18(29)9-15-12-32-20(23-15)24-17(28)13-33-21-26-25-19(14-5-3-7-22-10-14)27(21)11-16-6-4-8-31-16/h3-8,10,12H,2,9,11,13H2,1H3,(H,23,24,28).
What are the key properties of ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 484.56 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3177765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).