4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C22H18N6O3S — CID 135558460

IUPAC4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)c1
InChIInChI=1S/C22H18N6O3S/c1-13-5-4-6-14(9-13)28-20-15(10-23-28)21(31)26-22(25-20)32-12-19(30)27-11-18(29)24-16-7-2-3-8-17(16)27/h2-10H,11-12H2,1H3,(H,24,29)(H,25,26,31)
InChIKeyIHVGLAXNBGFUHX-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.49
Rot. Bonds4

About 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 135558460) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID135558460
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)c1
InChIInChI=1S/C22H18N6O3S/c1-13-5-4-6-14(9-13)28-20-15(10-23-28)21(31)26-22(25-20)32-12-19(30)27-11-18(29)24-16-7-2-3-8-17(16)27/h2-10H,11-12H2,1H3,(H,24,29)(H,25,26,31)
InChIKeyIHVGLAXNBGFUHX-UHFFFAOYSA-N
XLogP2.49
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637879
N-methyl-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637970
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867
2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-prop-2-enylacetamide
CID 136637973
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500472
1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873733
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637770
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 135558460) is 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)c1.
What is the InChIKey of 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is IHVGLAXNBGFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-13-5-4-6-14(9-13)28-20-15(10-23-28)21(31)26-22(25-20)32-12-19(30)27-11-18(29)24-16-7-2-3-8-17(16)27/h2-10H,11-12H2,1H3,(H,24,29)(H,25,26,31).
What are the key properties of 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 446.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 135558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).