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

C21H18ClN5O4S — CID 18558607

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C21H18ClN5O4S/c1-30-16-9-17(31-2)15(8-14(16)22)24-18(28)11-32-21-25-19-13(10-23-26-19)20(29)27(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyJBUPEAXDKQBILE-UHFFFAOYSA-N
MW471.93 g/mol
LogP3.51
Rot. Bonds7

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 18558607) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID18558607
Molecular FormulaC21H18ClN5O4S
Molecular Weight471.93 g/mol
Exact Mass471.08
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C21H18ClN5O4S/c1-30-16-9-17(31-2)15(8-14(16)22)24-18(28)11-32-21-25-19-13(10-23-26-19)20(29)27(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyJBUPEAXDKQBILE-UHFFFAOYSA-N
XLogP3.51
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 5043409
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 46857308
N-[(2R)-1-hydroxypropan-2-yl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 40612898
2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 46857402

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 18558607) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is COc1cc(OC)c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is JBUPEAXDKQBILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c1-30-16-9-17(31-2)15(8-14(16)22)24-18(28)11-32-21-25-19-13(10-23-26-19)20(29)27(21)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 471.93 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 18558607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).