1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one

C20H19ClN2O2S — CID 3498370

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
SMILESCc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-13-12-18(14(2)23(13)17-9-7-16(21)8-10-17)20(24)15(3)26-19-6-4-5-11-22(19)25/h4-12,15H,1-3H3
InChIKeyVHWPNWBMMFUPHG-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.74
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one (PubChem CID 3498370) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
PubChem CID3498370
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
SMILESCc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-13-12-18(14(2)23(13)17-9-7-16(21)8-10-17)20(24)15(3)26-19-6-4-5-11-22(19)25/h4-12,15H,1-3H3
InChIKeyVHWPNWBMMFUPHG-UHFFFAOYSA-N
XLogP4.74
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.74
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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one (CID 3498370) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one is Cc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
The InChIKey is VHWPNWBMMFUPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-13-12-18(14(2)23(13)17-9-7-16(21)8-10-17)20(24)15(3)26-19-6-4-5-11-22(19)25/h4-12,15H,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one has a molecular weight of 386.90 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 3498370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).