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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Related Compounds

1-(4-Chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341267
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2453287
3-(4-Chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 3810538
(E)-3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 5929134
1-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2403645
(E)-3-[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
CID 5715939
1-[5-(3,5-Dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]ethanone
CID 16077425
5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-N-methoxy-1-(4-pyridylmethyl)pyrrole-3-carboxamide
CID 16077433
(2E)-3-(4-chlorophenyl)-1-[4-methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 71654366
Methyl 3-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 8152070
1-[5-(3,5-Dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 22718417
S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate
CID 2808039

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).