3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one

C19H19ClN2O3S — CID 166331361

IUPAC3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSCc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C19H19ClN2O3S/c20-14-11-18-17(24-7-8-25-18)10-13(14)12-26-9-3-6-22-16-5-2-1-4-15(16)21-19(22)23/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,23)
InChIKeyOGLQPEIYYGHFJT-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.08
Rot. Bonds6

About 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 166331361) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID166331361
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSCc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C19H19ClN2O3S/c20-14-11-18-17(24-7-8-25-18)10-13(14)12-26-9-3-6-22-16-5-2-1-4-15(16)21-19(22)23/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,23)
InChIKeyOGLQPEIYYGHFJT-UHFFFAOYSA-N
XLogP4.08
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
CID 81222378
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 166208775
3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one
CID 166198304
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]acetamide
CID 166201690
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
3-[[3-chloro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1H-benzimidazol-2-one
CID 166828679
3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
CID 807407
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one (CID 166331361) is 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSCc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is OGLQPEIYYGHFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-14-11-18-17(24-7-8-25-18)10-13(14)12-26-9-3-6-22-16-5-2-1-4-15(16)21-19(22)23/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,23).
What are the key properties of 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 390.89 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 166331361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).