diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate

C15H17N3O5S3 — CID 2110226

IUPACdiethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C
InChIInChI=1S/C15H17N3O5S3/c1-4-22-13(20)10-8(3)11(14(21)23-5-2)26-12(10)17-9(19)6-24-15-18-16-7-25-15/h7H,4-6H2,1-3H3,(H,17,19)
InChIKeyLIXAGLFVKSKDAH-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.99
Rot. Bonds8

About diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2110226) has the molecular formula C15H17N3O5S3 and a molecular weight of 415.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2110226
Molecular FormulaC15H17N3O5S3
Molecular Weight415.52 g/mol
Exact Mass415.03
IUPAC Namediethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C
InChIInChI=1S/C15H17N3O5S3/c1-4-22-13(20)10-8(3)11(14(21)23-5-2)26-12(10)17-9(19)6-24-15-18-16-7-25-15/h7H,4-6H2,1-3H3,(H,17,19)
InChIKeyLIXAGLFVKSKDAH-UHFFFAOYSA-N
XLogP2.99
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
Dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 644953
Diethyl 3-methyl-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)thiophene-2,4-dicarboxylate
CID 645385
Dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate
CID 873752
diethyl 5-[(N,N-diethylglycyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1182908
Ethyl 4,5-dimethyl-2-({[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-3-thiophenecarboxylate
CID 1235826
Diethyl 3-methyl-5-[(pyrrolidin-1-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 1252889
methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2507761
Ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2536037
Dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 4569096

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 2110226) is diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is LIXAGLFVKSKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S3/c1-4-22-13(20)10-8(3)11(14(21)23-5-2)26-12(10)17-9(19)6-24-15-18-16-7-25-15/h7H,4-6H2,1-3H3,(H,17,19).
What are the key properties of diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 415.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2110226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).