ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

C23H22N4O3S2 — CID 1281408

IUPACethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12
InChIInChI=1S/C23H22N4O3S2/c1-3-30-22(29)20-17(16-9-7-15(2)8-10-16)14-32-21(20)24-19(28)11-13-31-23-26-25-18-6-4-5-12-27(18)23/h4-10,12,14H,3,11,13H2,1-2H3,(H,24,28)
InChIKeyJIKWXEVILBCLRY-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.06
Rot. Bonds8

About ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 1281408) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
PubChem CID1281408
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Nameethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12
InChIInChI=1S/C23H22N4O3S2/c1-3-30-22(29)20-17(16-9-7-15(2)8-10-16)14-32-21(20)24-19(28)11-13-31-23-26-25-18-6-4-5-12-27(18)23/h4-10,12,14H,3,11,13H2,1-2H3,(H,24,28)
InChIKeyJIKWXEVILBCLRY-UHFFFAOYSA-N
XLogP5.06
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (CID 1281408) is ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is JIKWXEVILBCLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-3-30-22(29)20-17(16-9-7-15(2)8-10-16)14-32-21(20)24-19(28)11-13-31-23-26-25-18-6-4-5-12-27(18)23/h4-10,12,14H,3,11,13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 1281408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).