3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine

C19H19N3O2S — CID 55574764

IUPAC3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1cccnc1
InChIInChI=1S/C19H19N3O2S/c1-2-22-16(15-5-6-17-18(10-15)24-9-8-23-17)12-21-19(22)25-13-14-4-3-7-20-11-14/h3-7,10-12H,2,8-9,13H2,1H3
InChIKeyWMVRLKWEXCCGPF-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.03
Rot. Bonds5

About 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine

3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine (PubChem CID 55574764) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
PubChem CID55574764
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1cccnc1
InChIInChI=1S/C19H19N3O2S/c1-2-22-16(15-5-6-17-18(10-15)24-9-8-23-17)12-21-19(22)25-13-14-4-3-7-20-11-14/h3-7,10-12H,2,8-9,13H2,1H3
InChIKeyWMVRLKWEXCCGPF-UHFFFAOYSA-N
XLogP4.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine (CID 55574764) is 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1cccnc1.
What is the InChIKey of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine?
The InChIKey is WMVRLKWEXCCGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-22-16(15-5-6-17-18(10-15)24-9-8-23-17)12-21-19(22)25-13-14-4-3-7-20-11-14/h3-7,10-12H,2,8-9,13H2,1H3.
What are the key properties of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine?
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine has a molecular weight of 353.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 55574764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).