ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C17H22N4O3S3 — CID 16517786

IUPACethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESC=CCNc1nnc(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)s1
InChIInChI=1S/C17H22N4O3S3/c1-5-8-18-16-20-21-17(27-16)25-9-12(22)19-14-13(15(23)24-7-3)11(6-2)10(4)26-14/h5H,1,6-9H2,2-4H3,(H,18,20)(H,19,22)
InChIKeyVLGQIHIHIIIHLU-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.98
Rot. Bonds10

About ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 16517786) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID16517786
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC Nameethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESC=CCNc1nnc(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)s1
InChIInChI=1S/C17H22N4O3S3/c1-5-8-18-16-20-21-17(27-16)25-9-12(22)19-14-13(15(23)24-7-3)11(6-2)10(4)26-14/h5H,1,6-9H2,2-4H3,(H,18,20)(H,19,22)
InChIKeyVLGQIHIHIIIHLU-UHFFFAOYSA-N
XLogP3.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151
ethyl 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7876334
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8603189
ethyl 4-ethyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 8987932
dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 16517781
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19715666
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517859
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 4-cyclopropyl-2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 27987939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 16517786) is ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCNc1nnc(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)s1.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VLGQIHIHIIIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-5-8-18-16-20-21-17(27-16)25-9-12(22)19-14-13(15(23)24-7-3)11(6-2)10(4)26-14/h5H,1,6-9H2,2-4H3,(H,18,20)(H,19,22).
What are the key properties of ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 426.59 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16517786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).