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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{2-[5-Cyano-2-methyl-6-(methylthio)pyridin-3-yl]-2-oxoethyl}-2-methylpyridinium bromide
CID 15496775
6-Methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
CID 15496776
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-pyridin-2-ylsulfanylethanone
CID 16329603
2-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(3-pyridinyl)ethanone
CID 1581015
2-(4-Methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2081336
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
2-[2-[2-(4-Nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 2276231
(3Z)-1-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341774
1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
CID 3498370
5-Acetyl-6-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 869493
1-(2-methyl-1H-indol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2376600
5-Acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 658082

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).