2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide

C22H20ClN5O2S — CID 53050247

IUPAC2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H20ClN5O2S/c1-14-16(23)9-6-10-17(14)25-19(29)13-31-22-26-18-11-24-27(2)20(18)21(30)28(22)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,25,29)
InChIKeyWZKUUHOYPTYZMJ-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.87
Rot. Bonds6

About 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide

2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 53050247) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID53050247
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H20ClN5O2S/c1-14-16(23)9-6-10-17(14)25-19(29)13-31-22-26-18-11-24-27(2)20(18)21(30)28(22)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,25,29)
InChIKeyWZKUUHOYPTYZMJ-UHFFFAOYSA-N
XLogP3.87
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide
CID 53206517
2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1147300
6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050250
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1151774
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050251
N-(3-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979776
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23932140
N-(3-chloro-2-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921858
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide (CID 53050247) is 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is WZKUUHOYPTYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-14-16(23)9-6-10-17(14)25-19(29)13-31-22-26-18-11-24-27(2)20(18)21(30)28(22)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,25,29).
What are the key properties of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide?
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 453.96 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 53050247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).