ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

C22H19FN6O5S — CID 39919108

IUPACethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc(C(N)=O)c1C
InChIInChI=1S/C22H19FN6O5S/c1-3-34-22(33)16-11(2)17(18(24)31)35-20(16)27-15(30)9-28-10-25-19-14(21(28)32)8-26-29(19)13-6-4-12(23)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,24,31)(H,27,30)
InChIKeyOSOJHADKNNVABB-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.01
Rot. Bonds7

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

ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 39919108) has the molecular formula C22H19FN6O5S and a molecular weight of 498.50 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID39919108
Molecular FormulaC22H19FN6O5S
Molecular Weight498.50 g/mol
Exact Mass498.11
IUPAC Nameethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc(C(N)=O)c1C
InChIInChI=1S/C22H19FN6O5S/c1-3-34-22(33)16-11(2)17(18(24)31)35-20(16)27-15(30)9-28-10-25-19-14(21(28)32)8-26-29(19)13-6-4-12(23)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,24,31)(H,27,30)
InChIKeyOSOJHADKNNVABB-UHFFFAOYSA-N
XLogP2.01
TPSA151.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Diethyl 3-methyl-5-({[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-2,4-thiophenedicarboxylate
CID 2884524
Ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 31924990
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
ethyl 2-(2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 3242320
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
diethyl 5-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1(6H)-yl)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 16896671
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 39919108) is ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is OSOJHADKNNVABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O5S/c1-3-34-22(33)16-11(2)17(18(24)31)35-20(16)27-15(30)9-28-10-25-19-14(21(28)32)8-26-29(19)13-6-4-12(23)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,24,31)(H,27,30).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 39919108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).