ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27N5O4S2 — CID 136637818

IUPACethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)sc2c1CCCC2
InChIInChI=1S/C26H27N5O4S2/c1-4-35-25(34)20-16-10-6-8-12-19(16)37-24(20)29-22(32)15(3)36-26-28-21-17(23(33)30-26)13-27-31(21)18-11-7-5-9-14(18)2/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,29,32)(H,28,30,33)
InChIKeyQPSSKOCCGPBVRG-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.65
Rot. Bonds7

About ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 136637818) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID136637818
Molecular FormulaC26H27N5O4S2
Molecular Weight537.67 g/mol
Exact Mass537.15
IUPAC Nameethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)sc2c1CCCC2
InChIInChI=1S/C26H27N5O4S2/c1-4-35-25(34)20-16-10-6-8-12-19(16)37-24(20)29-22(32)15(3)36-26-28-21-17(23(33)30-26)13-27-31(21)18-11-7-5-9-14(18)2/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,29,32)(H,28,30,33)
InChIKeyQPSSKOCCGPBVRG-UHFFFAOYSA-N
XLogP4.65
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136862462
ethyl 2-[[(2S)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 136862471
ethyl 2-[[(2R)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 136862482
ethyl 2-[[(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865695
ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865694
ethyl 2-[[2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135823279
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[[(2S)-2-quinazolin-4-ylsulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41060609
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23998266
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23772402
ethyl 2-(2-quinazolin-4-ylsulfanylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16832444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 136637818) is ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QPSSKOCCGPBVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-4-35-25(34)20-16-10-6-8-12-19(16)37-24(20)29-22(32)15(3)36-26-28-21-17(23(33)30-26)13-27-31(21)18-11-7-5-9-14(18)2/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,29,32)(H,28,30,33).
What are the key properties of ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 537.67 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 136637818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).