ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C22H21N5O3S — CID 78884329

IUPACethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C22H21N5O3S/c1-4-30-21(29)16-11-17(15-8-6-5-7-9-15)31-20(16)25-19(28)12-18-24-22-23-13(2)10-14(3)27(22)26-18/h5-11H,4,12H2,1-3H3,(H,25,28)
InChIKeyZFLVXTTYUUYDNA-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 78884329) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID78884329
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C22H21N5O3S/c1-4-30-21(29)16-11-17(15-8-6-5-7-9-15)31-20(16)25-19(28)12-18-24-22-23-13(2)10-14(3)27(22)26-18/h5-11H,4,12H2,1-3H3,(H,25,28)
InChIKeyZFLVXTTYUUYDNA-UHFFFAOYSA-N
XLogP3.83
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 112765262
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
CID 171651861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 78884329) is ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is ZFLVXTTYUUYDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-4-30-21(29)16-11-17(15-8-6-5-7-9-15)31-20(16)25-19(28)12-18-24-22-23-13(2)10-14(3)27(22)26-18/h5-11H,4,12H2,1-3H3,(H,25,28).
What are the key properties of ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 78884329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).