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

C22H21N5O3S2 — CID 42105794

IUPACethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3C)sc(-c2ccccc2)c1C
InChIInChI=1S/C22H21N5O3S2/c1-4-30-22(29)17-13(2)18(14-8-6-5-7-9-14)32-21(17)26-16(28)11-31-20-15-10-25-27(3)19(15)23-12-24-20/h5-10,12H,4,11H2,1-3H3,(H,26,28)
InChIKeyRJJPQYKOTOVGCB-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.31
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 42105794) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID42105794
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Nameethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3C)sc(-c2ccccc2)c1C
InChIInChI=1S/C22H21N5O3S2/c1-4-30-22(29)17-13(2)18(14-8-6-5-7-9-14)32-21(17)26-16(28)11-31-20-15-10-25-27(3)19(15)23-12-24-20/h5-10,12H,4,11H2,1-3H3,(H,26,28)
InChIKeyRJJPQYKOTOVGCB-UHFFFAOYSA-N
XLogP4.31
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 30054355
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 17442118
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
N-[(1R)-3-methyl-1-phenylbutyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 51489927
ethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 46825799
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524519
ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 17429790
N-[(2,3-dimethylphenyl)carbamoyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 24602196
N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104214
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 43029504
ethyl 2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 42105794) is ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3C)sc(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is RJJPQYKOTOVGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-4-30-22(29)17-13(2)18(14-8-6-5-7-9-14)32-21(17)26-16(28)11-31-20-15-10-25-27(3)19(15)23-12-24-20/h5-10,12H,4,11H2,1-3H3,(H,26,28).
What are the key properties of ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 467.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 42105794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).