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

C16H19N3O5S3 — CID 645385

IUPACdiethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H19N3O5S3/c1-5-23-14(21)11-8(3)12(15(22)24-6-2)27-13(11)17-10(20)7-25-16-19-18-9(4)26-16/h5-7H2,1-4H3,(H,17,20)
InChIKeyBPCQOMUEZRYZIL-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.30
Rot. Bonds8

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

diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 645385) has the molecular formula C16H19N3O5S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID645385
Molecular FormulaC16H19N3O5S3
Molecular Weight429.55 g/mol
Exact Mass429.05
IUPAC Namediethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H19N3O5S3/c1-5-23-14(21)11-8(3)12(15(22)24-6-2)27-13(11)17-10(20)7-25-16-19-18-9(4)26-16/h5-7H2,1-4H3,(H,17,20)
InChIKeyBPCQOMUEZRYZIL-UHFFFAOYSA-N
XLogP3.30
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
ethyl 2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
CID 2139614
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
Diethyl 5-({[(5-benzyl-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 2970180
Dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 644953
Dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate
CID 873752
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
Diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2110226
Dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 4569096
Ethyl 6-ethyl-2-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3607452
Ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2531992

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 645385) is diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is BPCQOMUEZRYZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S3/c1-5-23-14(21)11-8(3)12(15(22)24-6-2)27-13(11)17-10(20)7-25-16-19-18-9(4)26-16/h5-7H2,1-4H3,(H,17,20).
What are the key properties of diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 429.55 g/mol, XLogP of 3.30, 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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 645385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).