2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C17H19NO3S — CID 2115673

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C
InChIInChI=1S/C17H19NO3S/c1-11-8-14(12(2)18(11)3)15(19)10-22-13-4-5-16-17(9-13)21-7-6-20-16/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyPQHQQEJRNUKENE-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.39
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2115673) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2115673
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C
InChIInChI=1S/C17H19NO3S/c1-11-8-14(12(2)18(11)3)15(19)10-22-13-4-5-16-17(9-13)21-7-6-20-16/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyPQHQQEJRNUKENE-UHFFFAOYSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2115673) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is PQHQQEJRNUKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-8-14(12(2)18(11)3)15(19)10-22-13-4-5-16-17(9-13)21-7-6-20-16/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 3.39, 4 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-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2115673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).