1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C20H18F2N2O3S — CID 2398669

IUPAC1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H18F2N2O3S/c1-13-11-17(18(25)12-28-19-5-3-4-10-23(19)26)14(2)24(13)15-6-8-16(9-7-15)27-20(21)22/h3-11,20H,12H2,1-2H3
InChIKeyOXTAFVIKBGUASS-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.30
Rot. Bonds7

About 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2398669) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2398669
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H18F2N2O3S/c1-13-11-17(18(25)12-28-19-5-3-4-10-23(19)26)14(2)24(13)15-6-8-16(9-7-15)27-20(21)22/h3-11,20H,12H2,1-2H3
InChIKeyOXTAFVIKBGUASS-UHFFFAOYSA-N
XLogP4.30
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2398669) is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is OXTAFVIKBGUASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-13-11-17(18(25)12-28-19-5-3-4-10-23(19)26)14(2)24(13)15-6-8-16(9-7-15)27-20(21)22/h3-11,20H,12H2,1-2H3.
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 404.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2398669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).