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

C19H17BrN2O2S — CID 2403645

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-13-11-17(14(2)22(13)16-8-6-15(20)7-9-16)18(23)12-25-19-5-3-4-10-21(19)24/h3-11H,12H2,1-2H3
InChIKeyKRLXBSPQKFFQGO-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.47
Rot. Bonds5

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

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2403645) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2403645
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-13-11-17(14(2)22(13)16-8-6-15(20)7-9-16)18(23)12-25-19-5-3-4-10-21(19)24/h3-11H,12H2,1-2H3
InChIKeyKRLXBSPQKFFQGO-UHFFFAOYSA-N
XLogP4.47
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.47
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-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2403645) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-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(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is KRLXBSPQKFFQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-13-11-17(14(2)22(13)16-8-6-15(20)7-9-16)18(23)12-25-19-5-3-4-10-21(19)24/h3-11H,12H2,1-2H3.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 417.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2403645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).