ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C21H19N5O4S — CID 17429790

IUPACethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C21H19N5O4S/c1-3-30-21(29)14-9-16(13-7-5-4-6-8-13)31-19(14)24-17(27)11-26-12-22-18-15(20(26)28)10-23-25(18)2/h4-10,12H,3,11H2,1-2H3,(H,24,27)
InChIKeyJUJMTSUZJRWEGN-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 17429790) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID17429790
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Nameethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C21H19N5O4S/c1-3-30-21(29)14-9-16(13-7-5-4-6-8-13)31-19(14)24-17(27)11-26-12-22-18-15(20(26)28)10-23-25(18)2/h4-10,12H,3,11H2,1-2H3,(H,24,27)
InChIKeyJUJMTSUZJRWEGN-UHFFFAOYSA-N
XLogP2.67
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 4825942
ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate
CID 43038803
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2121141
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 44636762
N-[2,5-diethoxy-4-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]phenyl]benzamide
CID 24594346
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
N-[4-(3-methoxyphenyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 46979282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 17429790) is ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c(cnn2C)c1=O.
What is the InChIKey of ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is JUJMTSUZJRWEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-3-30-21(29)14-9-16(13-7-5-4-6-8-13)31-19(14)24-17(27)11-26-12-22-18-15(20(26)28)10-23-25(18)2/h4-10,12H,3,11H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17429790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).