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

C21H17ClN6O3S — CID 135868068

IUPACN-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H17ClN6O3S/c1-12(29)24-14-3-2-4-15(9-14)25-18(30)11-32-21-26-19-17(20(31)27-21)10-23-28(19)16-7-5-13(22)6-8-16/h2-10H,11H2,1H3,(H,24,29)(H,25,30)(H,26,27,31)
InChIKeyYUGLJVDDAZHOOW-UHFFFAOYSA-N
MW468.93 g/mol
LogP3.45
Rot. Bonds6

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

N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135868068) has the molecular formula C21H17ClN6O3S and a molecular weight of 468.93 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135868068
Molecular FormulaC21H17ClN6O3S
Molecular Weight468.93 g/mol
Exact Mass468.08
IUPAC NameN-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H17ClN6O3S/c1-12(29)24-14-3-2-4-15(9-14)25-18(30)11-32-21-26-19-17(20(31)27-21)10-23-28(19)16-7-5-13(22)6-8-16/h2-10H,11H2,1H3,(H,24,29)(H,25,30)(H,26,27,31)
InChIKeyYUGLJVDDAZHOOW-UHFFFAOYSA-N
XLogP3.45
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135873735
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637470
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 136637390
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
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 136637506
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637983
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637771

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135868068) is N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is YUGLJVDDAZHOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3S/c1-12(29)24-14-3-2-4-15(9-14)25-18(30)11-32-21-26-19-17(20(31)27-21)10-23-28(19)16-7-5-13(22)6-8-16/h2-10H,11H2,1H3,(H,24,29)(H,25,30)(H,26,27,31).
What are the key properties of N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 468.93 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135868068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).