2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

C18H18F3NO3S — CID 2616130

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H18F3NO3S/c1-11-7-14(12(2)22(11)10-18(19,20)21)15(23)9-26-13-3-4-16-17(8-13)25-6-5-24-16/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyKJNVTIBSFISCEE-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.41
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (PubChem CID 2616130) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
PubChem CID2616130
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H18F3NO3S/c1-11-7-14(12(2)22(11)10-18(19,20)21)15(23)9-26-13-3-4-16-17(8-13)25-6-5-24-16/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyKJNVTIBSFISCEE-UHFFFAOYSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7599690
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 24670835
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41013577
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 78850908
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 30683844
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135574691
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 4841884

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (CID 2616130) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The InChIKey is KJNVTIBSFISCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-11-7-14(12(2)22(11)10-18(19,20)21)15(23)9-26-13-3-4-16-17(8-13)25-6-5-24-16/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone has a molecular weight of 385.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).