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

C13H13N3O5S3 — CID 4569096

IUPACdimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OC)c1C
InChIInChI=1S/C13H13N3O5S3/c1-6-8(11(18)20-2)10(24-9(6)12(19)21-3)15-7(17)4-22-13-16-14-5-23-13/h5H,4H2,1-3H3,(H,15,17)
InChIKeyXRLXXVVGOHXQIR-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.21
Rot. Bonds6

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

dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 4569096) has the molecular formula C13H13N3O5S3 and a molecular weight of 387.46 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID4569096
Molecular FormulaC13H13N3O5S3
Molecular Weight387.46 g/mol
Exact Mass387.00
IUPAC Namedimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OC)c1C
InChIInChI=1S/C13H13N3O5S3/c1-6-8(11(18)20-2)10(24-9(6)12(19)21-3)15-7(17)4-22-13-16-14-5-23-13/h5H,4H2,1-3H3,(H,15,17)
InChIKeyXRLXXVVGOHXQIR-UHFFFAOYSA-N
XLogP2.21
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 4569096) is dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is XRLXXVVGOHXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S3/c1-6-8(11(18)20-2)10(24-9(6)12(19)21-3)15-7(17)4-22-13-16-14-5-23-13/h5H,4H2,1-3H3,(H,15,17).
What are the key properties of dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4569096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).