2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C21H15N7O2S3 — CID 156778739

IUPAC2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1nnc(Sc2ccccc2)s1
InChIInChI=1S/C21H15N7O2S3/c29-16(23-20-26-27-21(33-20)32-14-9-5-2-6-10-14)12-31-19-24-17-15(18(30)25-19)11-22-28(17)13-7-3-1-4-8-13/h1-11H,12H2,(H,23,26,29)(H,24,25,30)
InChIKeyCRZBNUOYFHNBLA-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.84
Rot. Bonds7

About 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 156778739) has the molecular formula C21H15N7O2S3 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID156778739
Molecular FormulaC21H15N7O2S3
Molecular Weight493.60 g/mol
Exact Mass493.04
IUPAC Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1nnc(Sc2ccccc2)s1
InChIInChI=1S/C21H15N7O2S3/c29-16(23-20-26-27-21(33-20)32-14-9-5-2-6-10-14)12-31-19-24-17-15(18(30)25-19)11-22-28(17)13-7-3-1-4-8-13/h1-11H,12H2,(H,23,26,29)(H,24,25,30)
InChIKeyCRZBNUOYFHNBLA-UHFFFAOYSA-N
XLogP3.84
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135496720
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135873740
1-phenyl-6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272693
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 136637554
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
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
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 136960038
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 156778739) is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1nnc(Sc2ccccc2)s1.
What is the InChIKey of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is CRZBNUOYFHNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O2S3/c29-16(23-20-26-27-21(33-20)32-14-9-5-2-6-10-14)12-31-19-24-17-15(18(30)25-19)11-22-28(17)13-7-3-1-4-8-13/h1-11H,12H2,(H,23,26,29)(H,24,25,30).
What are the key properties of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 493.60 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 156778739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).