N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

C19H18N4O3S — CID 139016147

IUPACN-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
SMILESCS(=O)(=NC(=O)Cn1nc(-c2ccccc2)ccc1=O)c1ccc(N)cc1
InChIInChI=1S/C19H18N4O3S/c1-27(26,16-9-7-15(20)8-10-16)22-18(24)13-23-19(25)12-11-17(21-23)14-5-3-2-4-6-14/h2-12H,13,20H2,1H3
InChIKeyHWEOBERGAIMXGR-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.18
Rot. Bonds4

About N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide (PubChem CID 139016147) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
PubChem CID139016147
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
SMILESCS(=O)(=NC(=O)Cn1nc(-c2ccccc2)ccc1=O)c1ccc(N)cc1
InChIInChI=1S/C19H18N4O3S/c1-27(26,16-9-7-15(20)8-10-16)22-18(24)13-23-19(25)12-11-17(21-23)14-5-3-2-4-6-14/h2-12H,13,20H2,1H3
InChIKeyHWEOBERGAIMXGR-UHFFFAOYSA-N
XLogP2.18
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]propanoate
CID 91901510
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
3-methyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 56922525
6-(4-aminophenyl)-2-ethylpyridazin-3-one
CID 82105433
N-(2-ethylsulfonylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55872759
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[ethyl-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]acetic acid
CID 119205689
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
N-(3-hydroxybutyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 111429019
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
CID 56770636

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The IUPAC name of N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide (CID 139016147) is N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide.
What is the SMILES notation for N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The canonical SMILES for N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide is CS(=O)(=NC(=O)Cn1nc(-c2ccccc2)ccc1=O)c1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The InChIKey is HWEOBERGAIMXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-27(26,16-9-7-15(20)8-10-16)22-18(24)13-23-19(25)12-11-17(21-23)14-5-3-2-4-6-14/h2-12H,13,20H2,1H3.
What are the key properties of N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide has a molecular weight of 382.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)-methyl-oxo-λ6-sulfanylidene]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide is sourced from PubChem (CID 139016147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).