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

C21H18ClN5O3S — CID 3650329

IUPACN-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C21H18ClN5O3S/c1-12-16(22)4-3-5-17(12)24-18(28)11-31-21-25-19-15(10-23-26-19)20(29)27(21)13-6-8-14(30-2)9-7-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyMQPRMIZHRUVTFO-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.81
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3650329) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3650329
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C21H18ClN5O3S/c1-12-16(22)4-3-5-17(12)24-18(28)11-31-21-25-19-15(10-23-26-19)20(29)27(21)13-6-8-14(30-2)9-7-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyMQPRMIZHRUVTFO-UHFFFAOYSA-N
XLogP3.81
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3650329) is N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is MQPRMIZHRUVTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-12-16(22)4-3-5-17(12)24-18(28)11-31-21-25-19-15(10-23-26-19)20(29)27(21)13-6-8-14(30-2)9-7-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-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 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3650329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).