3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one

C19H17N3OS — CID 4749963

IUPAC3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12
InChIInChI=1S/C19H17N3OS/c23-19-21-15-8-1-2-9-16(15)22(19)12-5-13-24-17-10-3-6-14-7-4-11-20-18(14)17/h1-4,6-11H,5,12-13H2,(H,21,23)
InChIKeyWOFAQMZEELHQOV-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.06
Rot. Bonds5

About 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one

3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one (PubChem CID 4749963) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one
PubChem CID4749963
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12
InChIInChI=1S/C19H17N3OS/c23-19-21-15-8-1-2-9-16(15)22(19)12-5-13-24-17-10-3-6-14-7-4-11-20-18(14)17/h1-4,6-11H,5,12-13H2,(H,21,23)
InChIKeyWOFAQMZEELHQOV-UHFFFAOYSA-N
XLogP4.06
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one (CID 4749963) is 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12.
What is the InChIKey of 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one?
The InChIKey is WOFAQMZEELHQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c23-19-21-15-8-1-2-9-16(15)22(19)12-5-13-24-17-10-3-6-14-7-4-11-20-18(14)17/h1-4,6-11H,5,12-13H2,(H,21,23).
What are the key properties of 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one?
3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one has a molecular weight of 335.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-quinolin-8-ylsulfanylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 4749963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).