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

C21H18ClN5O4S — CID 3646420

IUPAC2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H18ClN5O4S/c1-30-16-8-5-13(9-17(16)31-2)24-18(28)11-32-21-25-19-15(10-23-26-19)20(29)27(21)14-6-3-12(22)4-7-14/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyVBOQBCXNCHQJMZ-UHFFFAOYSA-N
MW471.93 g/mol
LogP3.51
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3646420) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID3646420
Molecular FormulaC21H18ClN5O4S
Molecular Weight471.93 g/mol
Exact Mass471.08
IUPAC Name2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H18ClN5O4S/c1-30-16-8-5-13(9-17(16)31-2)24-18(28)11-32-21-25-19-15(10-23-26-19)20(29)27(21)14-6-3-12(22)4-7-14/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyVBOQBCXNCHQJMZ-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-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 5043409
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
N-(4-chlorophenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4073559
2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4569223
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606
2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4051902
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 46857402
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 3646420) is 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is VBOQBCXNCHQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c1-30-16-8-5-13(9-17(16)31-2)24-18(28)11-32-21-25-19-15(10-23-26-19)20(29)27(21)14-6-3-12(22)4-7-14/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)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 2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3646420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).