ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C20H24N4O4S2 — CID 4821367

IUPACethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(-c2ccco2)n1CC
InChIInChI=1S/C20H24N4O4S2/c1-5-24-17(14-8-7-9-28-14)22-23-20(24)29-11-16(25)21-18-13(19(26)27-6-2)10-15(30-18)12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,25)
InChIKeyUVHYTSBTMXUWTI-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.65
Rot. Bonds9

About ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 4821367) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID4821367
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(-c2ccco2)n1CC
InChIInChI=1S/C20H24N4O4S2/c1-5-24-17(14-8-7-9-28-14)22-23-20(24)29-11-16(25)21-18-13(19(26)27-6-2)10-15(30-18)12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,25)
InChIKeyUVHYTSBTMXUWTI-UHFFFAOYSA-N
XLogP4.65
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19720128
ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24566170
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17301699
ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 2107083
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17415757
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
ethyl 2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8723632
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 4821367) is ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(-c2ccco2)n1CC.
What is the InChIKey of ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is UVHYTSBTMXUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-5-24-17(14-8-7-9-28-14)22-23-20(24)29-11-16(25)21-18-13(19(26)27-6-2)10-15(30-18)12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,25).
What are the key properties of ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 4821367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).