6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H17ClN4OS — CID 3530665

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C20H17ClN4OS/c1-2-13-7-9-15(10-8-13)25-19(26)16-11-22-24-18(16)23-20(25)27-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyAUEGXSNTWMEDKL-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.62
Rot. Bonds5

About 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3530665) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3530665
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C20H17ClN4OS/c1-2-13-7-9-15(10-8-13)25-19(26)16-11-22-24-18(16)23-20(25)27-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyAUEGXSNTWMEDKL-UHFFFAOYSA-N
XLogP4.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
5-(4-chlorophenyl)-6-(pyridin-1-ium-2-ylmethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4091900
2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 3303853
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3542026
2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 46857293
2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8902196
6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3660907
3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 22425555
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 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3530665) is 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1ccc(-n2c(SCc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AUEGXSNTWMEDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-2-13-7-9-15(10-8-13)25-19(26)16-11-22-24-18(16)23-20(25)27-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.90 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3530665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).