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

C21H18ClN5O3S — CID 3631534

IUPACN-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C21H18ClN5O3S/c1-30-16-7-5-15(6-8-16)27-20(29)17-11-24-26-19(17)25-21(27)31-12-18(28)23-10-13-3-2-4-14(22)9-13/h2-9,11H,10,12H2,1H3,(H,23,28)(H,24,26)
InChIKeyJYJSKSZWRZDDHK-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.18
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3631534) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3631534
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C21H18ClN5O3S/c1-30-16-7-5-15(6-8-16)27-20(29)17-11-24-26-19(17)25-21(27)31-12-18(28)23-10-13-3-2-4-14(22)9-13/h2-9,11H,10,12H2,1H3,(H,23,28)(H,24,26)
InChIKeyJYJSKSZWRZDDHK-UHFFFAOYSA-N
XLogP3.18
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413694
N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
2-{[5-(3-chloro-4-methylphenyl)-4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4136784
6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-5-(1-naphthyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616644
N-Benzyl-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437043
N-(5-chloro-2-methoxyphenyl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135831532
N-(2-fluorophenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3235885
2-{[5-(4-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(thien-2-ylmethyl)acetamide
CID 3527622
2-{[5-(2,4-dichlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4051902
N-(3,4-dimethoxyphenyl)-2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4073674
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4251281

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3631534) is N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is JYJSKSZWRZDDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-30-16-7-5-15(6-8-16)27-20(29)17-11-24-26-19(17)25-21(27)31-12-18(28)23-10-13-3-2-4-14(22)9-13/h2-9,11H,10,12H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 455.93 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3631534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).