N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C22H21N5O4S — CID 3527623

IUPACN-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N5O4S/c1-3-31-17-8-4-14(5-9-17)24-19(28)13-32-22-25-20-18(12-23-26-20)21(29)27(22)15-6-10-16(30-2)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyVOBOSNBNCCFJFN-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.25
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3527623) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3527623
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N5O4S/c1-3-31-17-8-4-14(5-9-17)24-19(28)13-32-22-25-20-18(12-23-26-20)21(29)27(22)15-6-10-16(30-2)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyVOBOSNBNCCFJFN-UHFFFAOYSA-N
XLogP3.25
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413694
6-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284154
N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
N-2,3-dihydro-1,4-benzodioxin-6-yl-2-{[5-(2-ethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3237085
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
N-(3,4-Dimethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593383
6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-5-(1-naphthyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616644
5-(4-bromophenyl)-6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616760
N-Benzyl-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437043
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(4-ethylphenyl)acetamide
CID 135471686
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N,N-dipropylacetamide
CID 135485422
N-(2-ethylphenyl)-2-{[4-imino-5-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135498228

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3527623) is N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is VOBOSNBNCCFJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-3-31-17-8-4-14(5-9-17)24-19(28)13-32-22-25-20-18(12-23-26-20)21(29)27(22)15-6-10-16(30-2)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3527623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).