N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

C20H18N4O4S — CID 7205923

IUPACN-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccccc1CNC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C20H18N4O4S/c1-28-18-8-3-2-5-15(18)12-21-19(25)13-29-20-10-9-17(22-23-20)14-6-4-7-16(11-14)24(26)27/h2-11H,12-13H2,1H3,(H,21,25)
InChIKeyFRJVNUGTJOEIOK-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.47
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 7205923) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID7205923
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccccc1CNC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C20H18N4O4S/c1-28-18-8-3-2-5-15(18)12-21-19(25)13-29-20-10-9-17(22-23-20)14-6-4-7-16(11-14)24(26)27/h2-11H,12-13H2,1H3,(H,21,25)
InChIKeyFRJVNUGTJOEIOK-UHFFFAOYSA-N
XLogP3.47
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_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 N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (CID 7205923) is N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is COc1ccccc1CNC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is FRJVNUGTJOEIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-18-8-3-2-5-15(18)12-21-19(25)13-29-20-10-9-17(22-23-20)14-6-4-7-16(11-14)24(26)27/h2-11H,12-13H2,1H3,(H,21,25).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 410.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 7205923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).