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

C13H15N3O3S3 — CID 2531992

IUPACethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1C
InChIInChI=1S/C13H15N3O3S3/c1-4-19-12(18)10-7(2)8(3)22-11(10)15-9(17)5-20-13-16-14-6-21-13/h6H,4-5H2,1-3H3,(H,15,17)
InChIKeyCNSGDAGFUZUJBW-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.12
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2531992) has the molecular formula C13H15N3O3S3 and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2531992
Molecular FormulaC13H15N3O3S3
Molecular Weight357.48 g/mol
Exact Mass357.03
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1C
InChIInChI=1S/C13H15N3O3S3/c1-4-19-12(18)10-7(2)8(3)22-11(10)15-9(17)5-20-13-16-14-6-21-13/h6H,4-5H2,1-3H3,(H,15,17)
InChIKeyCNSGDAGFUZUJBW-UHFFFAOYSA-N
XLogP3.12
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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
Methyl 2-[2-(2-imino-4-oxo-1,3-thiazolidin-5-YL)acetamido]-4,5-dimethylthiophene-3-carboxylate
CID 137629471
Methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 5158903
Ethyl 2-[2-(2-imino-4-oxo-1,3-thiazolidin-5-YL)acetamido]-4,5-dimethylthiophene-3-carboxylate
CID 137629475
Diethyl 3-methyl-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)thiophene-2,4-dicarboxylate
CID 645385
4,5-Dimethyl-2-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 648007
4,5-Dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 650856
Ethyl 4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 868688
Ethyl 4,5-dimethyl-2-({[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-3-thiophenecarboxylate
CID 1235826
Methyl 4,5-dimethyl-2-[(2-thienylacetyl)amino]-3-thiophenecarboxylate
CID 1245885
Ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1265472
Diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2110226

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2531992) is ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CNSGDAGFUZUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S3/c1-4-19-12(18)10-7(2)8(3)22-11(10)15-9(17)5-20-13-16-14-6-21-13/h6H,4-5H2,1-3H3,(H,15,17).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2531992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).