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

C21H19N5O3S — CID 3550306

IUPACN-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-29-17-10-6-5-7-14(17)11-22-18(27)13-30-21-24-19-16(12-23-25-19)20(28)26(21)15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3,(H,22,27)(H,23,25)
InChIKeyZTOWHWBAWGGFIX-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.53
Rot. Bonds7

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

N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 3550306) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID3550306
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-29-17-10-6-5-7-14(17)11-22-18(27)13-30-21-24-19-16(12-23-25-19)20(28)26(21)15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3,(H,22,27)(H,23,25)
InChIKeyZTOWHWBAWGGFIX-UHFFFAOYSA-N
XLogP2.53
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 3550306) is N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is COc1ccccc1CNC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is ZTOWHWBAWGGFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-29-17-10-6-5-7-14(17)11-22-18(27)13-30-21-24-19-16(12-23-25-19)20(28)26(21)15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3,(H,22,27)(H,23,25).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 3550306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).