1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone

C21H18FNO3S — CID 7274868

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ccccc2F)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18FNO3S/c1-13-9-16(18(24)11-27-21-6-4-3-5-17(21)22)14(2)23(13)15-7-8-19-20(10-15)26-12-25-19/h3-10H,11-12H2,1-2H3
InChIKeyCKDHZVOJDOVXGQ-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.94
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone (PubChem CID 7274868) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
PubChem CID7274868
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ccccc2F)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18FNO3S/c1-13-9-16(18(24)11-27-21-6-4-3-5-17(21)22)14(2)23(13)15-7-8-19-20(10-15)26-12-25-19/h3-10H,11-12H2,1-2H3
InChIKeyCKDHZVOJDOVXGQ-UHFFFAOYSA-N
XLogP4.94
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532225
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2571767
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4879630
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
CID 5202912
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 27587172
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841514
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2114963
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone
CID 4967144

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone (CID 7274868) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone is Cc1cc(C(=O)CSc2ccccc2F)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
The InChIKey is CKDHZVOJDOVXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c1-13-9-16(18(24)11-27-21-6-4-3-5-17(21)22)14(2)23(13)15-7-8-19-20(10-15)26-12-25-19/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone has a molecular weight of 383.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 7274868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).