2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

C22H20N6O2S2 — CID 4015137

IUPAC2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N6O2S2/c1-2-14-3-5-16(6-4-14)28-20(15-7-10-24-11-8-15)26-27-22(28)32-13-18(29)25-21-17(19(23)30)9-12-31-21/h3-12H,2,13H2,1H3,(H2,23,30)(H,25,29)
InChIKeyIKZPSCJPFTXHRI-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.78
Rot. Bonds8

About 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 4015137) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID4015137
Molecular FormulaC22H20N6O2S2
Molecular Weight464.58 g/mol
Exact Mass464.11
IUPAC Name2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N6O2S2/c1-2-14-3-5-16(6-4-14)28-20(15-7-10-24-11-8-15)26-27-22(28)32-13-18(29)25-21-17(19(23)30)9-12-31-21/h3-12H,2,13H2,1H3,(H2,23,30)(H,25,29)
InChIKeyIKZPSCJPFTXHRI-UHFFFAOYSA-N
XLogP3.78
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 22108325
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4233184
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4813749
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3152918
N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126111035
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559
N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997849

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 4015137) is 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is CCc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is IKZPSCJPFTXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c1-2-14-3-5-16(6-4-14)28-20(15-7-10-24-11-8-15)26-27-22(28)32-13-18(29)25-21-17(19(23)30)9-12-31-21/h3-12H,2,13H2,1H3,(H2,23,30)(H,25,29).
What are the key properties of 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 4015137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).