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

C22H20N4O4S2 — CID 24566170

IUPACethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O4S2/c1-2-29-21(28)16-10-12-31-20(16)23-18(27)14-32-22-25-24-19(17-9-6-11-30-17)26(22)13-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,23,27)
InChIKeySPQQCOPLBCJNJQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.56
Rot. Bonds9

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

ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 24566170) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID24566170
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Nameethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O4S2/c1-2-29-21(28)16-10-12-31-20(16)23-18(27)14-32-22-25-24-19(17-9-6-11-30-17)26(22)13-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,23,27)
InChIKeySPQQCOPLBCJNJQ-UHFFFAOYSA-N
XLogP4.56
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
ethyl 2-[[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24576288
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide
CID 56517074
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
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 36913896
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
CID 55978263
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
ethyl 2-[[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24571242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 24566170) is ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SPQQCOPLBCJNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-2-29-21(28)16-10-12-31-20(16)23-18(27)14-32-22-25-24-19(17-9-6-11-30-17)26(22)13-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.56, 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-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24566170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).