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

C20H16ClN5O3S — CID 135437006

IUPACN-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H16ClN5O3S/c1-29-16-5-3-2-4-15(16)26-18-14(10-22-26)19(28)25-20(24-18)30-11-17(27)23-13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyIYQLHLQQEQIACI-UHFFFAOYSA-N
MW441.90 g/mol
LogP3.50
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135437006) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135437006
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC NameN-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H16ClN5O3S/c1-29-16-5-3-2-4-15(16)26-18-14(10-22-26)19(28)25-20(24-18)30-11-17(27)23-13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyIYQLHLQQEQIACI-UHFFFAOYSA-N
XLogP3.50
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135437006) is N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc21.
What is the InChIKey of N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is IYQLHLQQEQIACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c1-29-16-5-3-2-4-15(16)26-18-14(10-22-26)19(28)25-20(24-18)30-11-17(27)23-13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 441.90 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135437006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).