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

C20H16N2O4S — CID 2413704

IUPACN-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1cccc[n+]1[O-])oc1ccccc12
InChIInChI=1S/C20H16N2O4S/c1-25-18-10-14-13-6-2-3-7-16(13)26-17(14)11-15(18)21-19(23)12-27-20-8-4-5-9-22(20)24/h2-11H,12H2,1H3,(H,21,23)
InChIKeyQTMTZRCYKWCNGW-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.96
Rot. Bonds5

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

N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2413704) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2413704
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1cccc[n+]1[O-])oc1ccccc12
InChIInChI=1S/C20H16N2O4S/c1-25-18-10-14-13-6-2-3-7-16(13)26-17(14)11-15(18)21-19(23)12-27-20-8-4-5-9-22(20)24/h2-11H,12H2,1H3,(H,21,23)
InChIKeyQTMTZRCYKWCNGW-UHFFFAOYSA-N
XLogP3.96
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.96
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)sulfanylacetamide?
The IUPAC name of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2413704) is N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is COc1cc2c(cc1NC(=O)CSc1cccc[n+]1[O-])oc1ccccc12.
What is the InChIKey of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is QTMTZRCYKWCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-25-18-10-14-13-6-2-3-7-16(13)26-17(14)11-15(18)21-19(23)12-27-20-8-4-5-9-22(20)24/h2-11H,12H2,1H3,(H,21,23).
What are the key properties of N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2-methoxydibenzofuran-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 380.43 g/mol, XLogP of 3.96, 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)sulfanylacetamide is sourced from PubChem (CID 2413704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).