diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H23N3O6S2 — CID 2970180

IUPACdiethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23N3O6S2/c1-4-29-20(27)17-13(3)18(21(28)30-5-2)33-19(17)23-15(26)12-32-22-25-24-16(31-22)11-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,23,26)
InChIKeyIJCKQYGAOPQCEG-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.11
Rot. Bonds10

About diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2970180) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2970180
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Namediethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23N3O6S2/c1-4-29-20(27)17-13(3)18(21(28)30-5-2)33-19(17)23-15(26)12-32-22-25-24-16(31-22)11-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,23,26)
InChIKeyIJCKQYGAOPQCEG-UHFFFAOYSA-N
XLogP4.11
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
ethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42087998
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3168019
ethyl 5-acetyl-2-[[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3739242
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
ethyl 2-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3882744
ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 4825386
ethyl 2-[[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4092067
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2970180) is diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IJCKQYGAOPQCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-4-29-20(27)17-13(3)18(21(28)30-5-2)33-19(17)23-15(26)12-32-22-25-24-16(31-22)11-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,23,26).
What are the key properties of diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2970180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).