N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride

C21H20ClN5O2S — CID 82018226

IUPACN-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride
SMILESCCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C21H19N5O2S.ClH/c1-2-28-18-11-7-6-10-17(18)23-19(27)14-29-21-24-20-15(12-22-25-20)13-26(21)16-8-4-3-5-9-16;/h3-13H,2,14H2,1H3,(H,23,27);1H
InChIKeyVYOZSYNVUHSXFU-UHFFFAOYSA-N
MW441.94 g/mol
LogP0.37
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride

N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride (PubChem CID 82018226) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride
PubChem CID82018226
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC NameN-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride
SMILESCCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C21H19N5O2S.ClH/c1-2-28-18-11-7-6-10-17(18)23-19(27)14-29-21-24-20-15(12-22-25-20)13-26(21)16-8-4-3-5-9-16;/h3-13H,2,14H2,1H3,(H,23,27);1H
InChIKeyVYOZSYNVUHSXFU-UHFFFAOYSA-N
XLogP0.37
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
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2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
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N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 46857308
N-(2-ethoxyphenyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595241
4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291393
2-(3-aminopyrazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 106678992
2-(2-bromoethylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 92936508
N-(2-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914421
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 3214175
2-(2-chlorophenyl)sulfanyl-N-(2-ethoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride (CID 82018226) is N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride is CCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c[n+]1-c1ccccc1.[Cl-].
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride?
The InChIKey is VYOZSYNVUHSXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S.ClH/c1-2-28-18-11-7-6-10-17(18)23-19(27)14-29-21-24-20-15(12-22-25-20)13-26(21)16-8-4-3-5-9-16;/h3-13H,2,14H2,1H3,(H,23,27);1H.
What are the key properties of N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride?
N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride has a molecular weight of 441.94 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium-6-yl)sulfanyl]acetamide chloride is sourced from PubChem (CID 82018226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).