2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide

C22H17N5O3S — CID 166189358

IUPAC2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide
SMILESO=C(NNc1ccc2c(=O)[nH]ccc2c1)C(=O)Nc1ccc(Sc2ccncc2)cc1
InChIInChI=1S/C22H17N5O3S/c28-20-19-6-3-16(13-14(19)7-12-24-20)26-27-22(30)21(29)25-15-1-4-17(5-2-15)31-18-8-10-23-11-9-18/h1-13,26H,(H,24,28)(H,25,29)(H,27,30)
InChIKeyGHHAGGOKYDTTRU-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.16
Rot. Bonds5

About 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide

2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide (PubChem CID 166189358) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide
PubChem CID166189358
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide
SMILESO=C(NNc1ccc2c(=O)[nH]ccc2c1)C(=O)Nc1ccc(Sc2ccncc2)cc1
InChIInChI=1S/C22H17N5O3S/c28-20-19-6-3-16(13-14(19)7-12-24-20)26-27-22(30)21(29)25-15-1-4-17(5-2-15)31-18-8-10-23-11-9-18/h1-13,26H,(H,24,28)(H,25,29)(H,27,30)
InChIKeyGHHAGGOKYDTTRU-UHFFFAOYSA-N
XLogP3.16
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide?
The IUPAC name of 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide (CID 166189358) is 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide?
The canonical SMILES for 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide is O=C(NNc1ccc2c(=O)[nH]ccc2c1)C(=O)Nc1ccc(Sc2ccncc2)cc1.
What is the InChIKey of 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide?
The InChIKey is GHHAGGOKYDTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c28-20-19-6-3-16(13-14(19)7-12-24-20)26-27-22(30)21(29)25-15-1-4-17(5-2-15)31-18-8-10-23-11-9-18/h1-13,26H,(H,24,28)(H,25,29)(H,27,30).
What are the key properties of 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide?
2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide has a molecular weight of 431.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 166189358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).