1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C20H17N3O2S2 — CID 2082388

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H17N3O2S2/c1-13-11-16(14(2)23(13)15-7-4-3-5-8-15)17(24)12-27-20-22-21-19(25-20)18-9-6-10-26-18/h3-11H,12H2,1-2H3
InChIKeyARHXSNGBUBHGRR-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.18
Rot. Bonds6

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2082388) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID2082388
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H17N3O2S2/c1-13-11-16(14(2)23(13)15-7-4-3-5-8-15)17(24)12-27-20-22-21-19(25-20)18-9-6-10-26-18/h3-11H,12H2,1-2H3
InChIKeyARHXSNGBUBHGRR-UHFFFAOYSA-N
XLogP5.18
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2527506
2-(benzylsulfanyl)-5-[3-(1H-pyrrol-1-yl)-2-thienyl]-1,3,4-oxadiazole
CID 1484951
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)thio]ethanone
CID 2083077
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2085549
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3000148
JAR-KUA-41bd5a3d-8
CID 156906230
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2083394
1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2243307
2-[[5-[2-Methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2795782
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2128705
N-(2,5-dimethylphenyl)-2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16232645
2-[[5-(3-Chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 16269108

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 2082388) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is ARHXSNGBUBHGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-13-11-16(14(2)23(13)15-7-4-3-5-8-15)17(24)12-27-20-22-21-19(25-20)18-9-6-10-26-18/h3-11H,12H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2082388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).