dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C16H19N3O5S4 — CID 30208823

IUPACdimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCSc1nnc(SCCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)s1
InChIInChI=1S/C16H19N3O5S4/c1-5-25-15-18-19-16(28-15)26-7-6-9(20)17-12-10(13(21)23-3)8(2)11(27-12)14(22)24-4/h5-7H2,1-4H3,(H,17,20)
InChIKeyYEZJWEDEOSHMAD-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.71
Rot. Bonds9

About dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 30208823) has the molecular formula C16H19N3O5S4 and a molecular weight of 461.61 g/mol. Its IUPAC name is dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID30208823
Molecular FormulaC16H19N3O5S4
Molecular Weight461.61 g/mol
Exact Mass461.02
IUPAC Namedimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCSc1nnc(SCCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)s1
InChIInChI=1S/C16H19N3O5S4/c1-5-25-15-18-19-16(28-15)26-7-6-9(20)17-12-10(13(21)23-3)8(2)11(27-12)14(22)24-4/h5-7H2,1-4H3,(H,17,20)
InChIKeyYEZJWEDEOSHMAD-UHFFFAOYSA-N
XLogP3.71
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727743
dimethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559898
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23746322
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
dimethyl 5-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9454306
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23889481
dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552311
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 30208823) is dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCSc1nnc(SCCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)s1.
What is the InChIKey of dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YEZJWEDEOSHMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S4/c1-5-25-15-18-19-16(28-15)26-7-6-9(20)17-12-10(13(21)23-3)8(2)11(27-12)14(22)24-4/h5-7H2,1-4H3,(H,17,20).
What are the key properties of dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 30208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).