ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate

C13H16N4O3S — CID 43423820

IUPACethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2cncn2)cc1C
InChIInChI=1S/C13H16N4O3S/c1-4-20-13(19)11-8(2)5-10(21-11)16-12(18)9(3)17-7-14-6-15-17/h5-7,9H,4H2,1-3H3,(H,16,18)
InChIKeyFWJPCYKWYSBUCI-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.02
Rot. Bonds5

About ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate

ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate (PubChem CID 43423820) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate
PubChem CID43423820
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2cncn2)cc1C
InChIInChI=1S/C13H16N4O3S/c1-4-20-13(19)11-8(2)5-10(21-11)16-12(18)9(3)17-7-14-6-15-17/h5-7,9H,4H2,1-3H3,(H,16,18)
InChIKeyFWJPCYKWYSBUCI-UHFFFAOYSA-N
XLogP2.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-methyl-5-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]thiophene-2-carboxylate
CID 51129222
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate
CID 112794458
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2-carboxylate
CID 87044525
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 3-methyl-5-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 55739127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate (CID 43423820) is ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)n2cncn2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate?
The InChIKey is FWJPCYKWYSBUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-20-13(19)11-8(2)5-10(21-11)16-12(18)9(3)17-7-14-6-15-17/h5-7,9H,4H2,1-3H3,(H,16,18).
What are the key properties of ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 43423820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).