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

C19H21NO3S — CID 2616128

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1
InChIInChI=1S/C19H21NO3S/c1-12-9-16(13(2)20(12)14-3-4-14)17(21)11-24-15-5-6-18-19(10-15)23-8-7-22-18/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3
InChIKeySUBDVNLVAMZICC-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.19
Rot. Bonds5

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (PubChem CID 2616128) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
PubChem CID2616128
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1
InChIInChI=1S/C19H21NO3S/c1-12-9-16(13(2)20(12)14-3-4-14)17(21)11-24-15-5-6-18-19(10-15)23-8-7-22-18/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3
InChIKeySUBDVNLVAMZICC-UHFFFAOYSA-N
XLogP4.19
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (CID 2616128) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The InChIKey is SUBDVNLVAMZICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-9-16(13(2)20(12)14-3-4-14)17(21)11-24-15-5-6-18-19(10-15)23-8-7-22-18/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone has a molecular weight of 343.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 2616128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).