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

C25H25N5O7S2 — CID 136637697

IUPACdiethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H25N5O7S2/c1-5-36-23(33)18-13(3)19(24(34)37-6-2)39-22(18)27-17(31)12-38-25-28-20-16(21(32)29-25)11-26-30(20)14-7-9-15(35-4)10-8-14/h7-11H,5-6,12H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyDWCKDTDOYRFUIW-UHFFFAOYSA-N
MW571.64 g/mol
LogP3.57
Rot. Bonds10

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

diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 136637697) has the molecular formula C25H25N5O7S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID136637697
Molecular FormulaC25H25N5O7S2
Molecular Weight571.64 g/mol
Exact Mass571.12
IUPAC Namediethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H25N5O7S2/c1-5-36-23(33)18-13(3)19(24(34)37-6-2)39-22(18)27-17(31)12-38-25-28-20-16(21(32)29-25)11-26-30(20)14-7-9-15(35-4)10-8-14/h7-11H,5-6,12H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyDWCKDTDOYRFUIW-UHFFFAOYSA-N
XLogP3.57
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135534196
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 136637689
2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 136637692
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
diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3273887
ethyl 3,4-dimethyl-5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 135470151
2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2147276
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 136637697) is diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DWCKDTDOYRFUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7S2/c1-5-36-23(33)18-13(3)19(24(34)37-6-2)39-22(18)27-17(31)12-38-25-28-20-16(21(32)29-25)11-26-30(20)14-7-9-15(35-4)10-8-14/h7-11H,5-6,12H2,1-4H3,(H,27,31)(H,28,29,32).
What are the key properties of diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 571.64 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 136637697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).