1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C19H18N2O2S — CID 2453287

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-14-12-17(15(2)21(14)16-8-4-3-5-9-16)18(22)13-24-19-10-6-7-11-20(19)23/h3-12H,13H2,1-2H3
InChIKeyNZCDKYVOTDASIH-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.70
Rot. Bonds5

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2453287) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2453287
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-14-12-17(15(2)21(14)16-8-4-3-5-9-16)18(22)13-24-19-10-6-7-11-20(19)23/h3-12H,13H2,1-2H3
InChIKeyNZCDKYVOTDASIH-UHFFFAOYSA-N
XLogP3.70
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2453287) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is NZCDKYVOTDASIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-12-17(15(2)21(14)16-8-4-3-5-9-16)18(22)13-24-19-10-6-7-11-20(19)23/h3-12H,13H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 338.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2453287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).