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

C20H24N2O3S — CID 55590233

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC1CCCCCC1=O
InChIInChI=1S/C20H24N2O3S/c1-2-22-15(14-8-9-17-18(12-14)25-11-10-24-17)13-21-20(22)26-19-7-5-3-4-6-16(19)23/h8-9,12-13,19H,2-7,10-11H2,1H3
InChIKeyGUEUXQFARRSYKG-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.34
Rot. Bonds4

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

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one (PubChem CID 55590233) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one
PubChem CID55590233
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC1CCCCCC1=O
InChIInChI=1S/C20H24N2O3S/c1-2-22-15(14-8-9-17-18(12-14)25-11-10-24-17)13-21-20(22)26-19-7-5-3-4-6-16(19)23/h8-9,12-13,19H,2-7,10-11H2,1H3
InChIKeyGUEUXQFARRSYKG-UHFFFAOYSA-N
XLogP4.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
CID 47018283
(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
CID 94819417
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 30989759
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 167939226
3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
CID 42932169
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 18193871
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
CID 55574764
ethyl 6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55375018
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 8005625
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 30989887
7-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51645412
2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
CID 56529245

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one (CID 55590233) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC1CCCCCC1=O.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one?
The InChIKey is GUEUXQFARRSYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-22-15(14-8-9-17-18(12-14)25-11-10-24-17)13-21-20(22)26-19-7-5-3-4-6-16(19)23/h8-9,12-13,19H,2-7,10-11H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one has a molecular weight of 372.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one is sourced from PubChem (CID 55590233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).