diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C25H24FN5O6S2 — CID 135814754

IUPACdiethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H24FN5O6S2/c1-5-36-23(34)17-12(3)18(24(35)37-6-2)39-22(17)29-20(32)13(4)38-25-28-19-16(21(33)30-25)11-27-31(19)15-9-7-14(26)8-10-15/h7-11,13H,5-6H2,1-4H3,(H,29,32)(H,28,30,33)
InChIKeyABGAUTOEFORRPW-UHFFFAOYSA-N
MW573.63 g/mol
LogP4.09
Rot. Bonds9

About diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 135814754) has the molecular formula C25H24FN5O6S2 and a molecular weight of 573.63 g/mol. Its IUPAC name is diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID135814754
Molecular FormulaC25H24FN5O6S2
Molecular Weight573.63 g/mol
Exact Mass573.12
IUPAC Namediethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H24FN5O6S2/c1-5-36-23(34)17-12(3)18(24(35)37-6-2)39-22(17)29-20(32)13(4)38-25-28-19-16(21(33)30-25)11-27-31(19)15-9-7-14(26)8-10-15/h7-11,13H,5-6H2,1-4H3,(H,29,32)(H,28,30,33)
InChIKeyABGAUTOEFORRPW-UHFFFAOYSA-N
XLogP4.09
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
CID 122190839
Diethyl 5-[1-(4-methoxyphenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-methylthiophene-2,4-dicarboxylate
CID 122190840
diethyl 5-(2-((1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 135470144
ethyl 3-amino-5-anilino-4-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)thiophene-2-carboxylate
CID 145980505
ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2200463
ethyl 1-phenyl-5-[({[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-1H-pyrazole-4-carboxylate
CID 2816324
ethyl 2-(2-((4-oxo-1-(p-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135479000
diethyl 3-methyl-5-(2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 135545049
Ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235953
methyl 5-(dimethylcarbamoyl)-4-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211576
ethyl 2-(2-((1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135454541
Ethyl 2-(2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxylate
CID 135468314

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 135814754) is diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ABGAUTOEFORRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O6S2/c1-5-36-23(34)17-12(3)18(24(35)37-6-2)39-22(17)29-20(32)13(4)38-25-28-19-16(21(33)30-25)11-27-31(19)15-9-7-14(26)8-10-15/h7-11,13H,5-6H2,1-4H3,(H,29,32)(H,28,30,33).
What are the key properties of diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 573.63 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 135814754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).