dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C24H21N5O6S — CID 4080479

IUPACdimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C24H21N5O6S/c1-13-6-4-5-7-18(13)29-21(31)17-11-25-28-20(17)27-24(29)36-12-19(30)26-16-9-14(22(32)34-2)8-15(10-16)23(33)35-3/h4-11H,12H2,1-3H3,(H,25,28)(H,26,30)
InChIKeyCRZGMVBAHXLLEJ-UHFFFAOYSA-N
MW507.53 g/mol
LogP2.72
Rot. Bonds7

About dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 4080479) has the molecular formula C24H21N5O6S and a molecular weight of 507.53 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID4080479
Molecular FormulaC24H21N5O6S
Molecular Weight507.53 g/mol
Exact Mass507.12
IUPAC Namedimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C24H21N5O6S/c1-13-6-4-5-7-18(13)29-21(31)17-11-25-28-20(17)27-24(29)36-12-19(30)26-16-9-14(22(32)34-2)8-15(10-16)23(33)35-3/h4-11H,12H2,1-3H3,(H,25,28)(H,26,30)
InChIKeyCRZGMVBAHXLLEJ-UHFFFAOYSA-N
XLogP2.72
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4073559
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2375705
methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide
CID 4080375
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
N-(3-acetylphenyl)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2108406
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 4080479) is dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is CRZGMVBAHXLLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6S/c1-13-6-4-5-7-18(13)29-21(31)17-11-25-28-20(17)27-24(29)36-12-19(30)26-16-9-14(22(32)34-2)8-15(10-16)23(33)35-3/h4-11H,12H2,1-3H3,(H,25,28)(H,26,30).
What are the key properties of dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 507.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4080479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).