ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C21H17ClN4O3S2 — CID 1280498

IUPACethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C21H17ClN4O3S2/c1-2-29-20(28)18-15(13-6-8-14(22)9-7-13)11-30-19(18)23-17(27)12-31-21-25-24-16-5-3-4-10-26(16)21/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyXOEPXNDDMXLXOI-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.02
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 1280498) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID1280498
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C21H17ClN4O3S2/c1-2-29-20(28)18-15(13-6-8-14(22)9-7-13)11-30-19(18)23-17(27)12-31-21-25-24-16-5-3-4-10-26(16)21/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyXOEPXNDDMXLXOI-UHFFFAOYSA-N
XLogP5.02
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.02
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-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 1280498) is ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2ccccn12.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is XOEPXNDDMXLXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-2-29-20(28)18-15(13-6-8-14(22)9-7-13)11-30-19(18)23-17(27)12-31-21-25-24-16-5-3-4-10-26(16)21/h3-11H,2,12H2,1H3,(H,23,27).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 472.98 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1280498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).