ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

C22H22N6O3S2 — CID 2816323

IUPACethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1CC
InChIInChI=1S/C22H22N6O3S2/c1-3-27-20(17-11-8-12-32-17)25-26-22(27)33-14-18(29)24-19-16(21(30)31-4-2)13-23-28(19)15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,24,29)
InChIKeyRJVAXUKVUKEEOJ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.12
Rot. Bonds9

About ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 2816323) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID2816323
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Nameethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1CC
InChIInChI=1S/C22H22N6O3S2/c1-3-27-20(17-11-8-12-32-17)25-26-22(27)33-14-18(29)24-19-16(21(30)31-4-2)13-23-28(19)15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,24,29)
InChIKeyRJVAXUKVUKEEOJ-UHFFFAOYSA-N
XLogP4.12
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1-phenyl-5-(2-thienylcarbonylamino)pyrazole-4-carboxylate
CID 741701
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2816568
ethyl 5-{[(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate
CID 1036925
ethyl 1-phenyl-5-[({[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-1H-pyrazole-4-carboxylate
CID 2816324
Methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]thiophene-2-carboxylate
CID 20892702
Ethyl 5-[2-(5-methyl(1,3,4-thiadiazol-2-ylthio))acetylamino]-1-phenylpyrazole-4-carboxylate
CID 4559507
Methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 18145167
Methyl 2-[[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 18153199
Ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24601366
Ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39299723
Methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 39642169
(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl 1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 167776259

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (CID 2816323) is ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1CC.
What is the InChIKey of ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is RJVAXUKVUKEEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-3-27-20(17-11-8-12-32-17)25-26-22(27)33-14-18(29)24-19-16(21(30)31-4-2)13-23-28(19)15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2816323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).