N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C21H18N2O4S — CID 3563848

IUPACN-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)Sc1cccc[n+]1[O-])oc1ccccc12
InChIInChI=1S/C21H18N2O4S/c1-13(28-20-9-5-6-10-23(20)25)21(24)22-16-12-18-15(11-19(16)26-2)14-7-3-4-8-17(14)27-18/h3-13H,1-2H3,(H,22,24)
InChIKeyHSJAJOVZAHBATM-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.35
Rot. Bonds5

About N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 3563848) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID3563848
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)Sc1cccc[n+]1[O-])oc1ccccc12
InChIInChI=1S/C21H18N2O4S/c1-13(28-20-9-5-6-10-23(20)25)21(24)22-16-12-18-15(11-19(16)26-2)14-7-3-4-8-17(14)27-18/h3-13H,1-2H3,(H,22,24)
InChIKeyHSJAJOVZAHBATM-UHFFFAOYSA-N
XLogP4.35
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 3563848) is N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is COc1cc2c(cc1NC(=O)C(C)Sc1cccc[n+]1[O-])oc1ccccc12.
What is the InChIKey of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is HSJAJOVZAHBATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-13(28-20-9-5-6-10-23(20)25)21(24)22-16-12-18-15(11-19(16)26-2)14-7-3-4-8-17(14)27-18/h3-13H,1-2H3,(H,22,24).
What are the key properties of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 394.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 3563848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).