diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C24H23N5O6S2 — CID 135545049

IUPACdiethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H23N5O6S2/c1-4-34-22(32)17-13(3)18(23(33)35-5-2)37-21(17)26-16(30)12-36-24-27-19-15(20(31)28-24)11-25-29(19)14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyJUORAZXXNUJVSC-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.56
Rot. Bonds9

About diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 135545049) has the molecular formula C24H23N5O6S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID135545049
Molecular FormulaC24H23N5O6S2
Molecular Weight541.61 g/mol
Exact Mass541.11
IUPAC Namediethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H23N5O6S2/c1-4-34-22(32)17-13(3)18(23(33)35-5-2)37-21(17)26-16(30)12-36-24-27-19-15(20(31)28-24)11-25-29(19)14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyJUORAZXXNUJVSC-UHFFFAOYSA-N
XLogP3.56
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

Diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate
CID 2310181
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
ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118712333
2,4-diethyl 3-methyl-5-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}thiophene-2,4-dicarboxylate
CID 2132989
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
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104
ethyl 1-phenyl-5-[({[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-1H-pyrazole-4-carboxylate
CID 2816324
Ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2816733

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 135545049) is diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is JUORAZXXNUJVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S2/c1-4-34-22(32)17-13(3)18(23(33)35-5-2)37-21(17)26-16(30)12-36-24-27-19-15(20(31)28-24)11-25-29(19)14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,26,30)(H,27,28,31).
What are the key properties of diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 541.61 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 135545049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).