3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one

C18H16N4OS — CID 663298

IUPAC3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1cnc2ccccc2n1
InChIInChI=1S/C18H16N4OS/c23-18-21-15-8-3-4-9-16(15)22(18)10-5-11-24-17-12-19-13-6-1-2-7-14(13)20-17/h1-4,6-9,12H,5,10-11H2,(H,21,23)
InChIKeyNTCLOTIYKPORPK-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.46
Rot. Bonds5

About 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one

3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one (PubChem CID 663298) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one
PubChem CID663298
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1cnc2ccccc2n1
InChIInChI=1S/C18H16N4OS/c23-18-21-15-8-3-4-9-16(15)22(18)10-5-11-24-17-12-19-13-6-1-2-7-14(13)20-17/h1-4,6-9,12H,5,10-11H2,(H,21,23)
InChIKeyNTCLOTIYKPORPK-UHFFFAOYSA-N
XLogP3.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.46
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

1-{4-[(5-Methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]-phenyl}-3-phenylurea
CID 52948578
4-[4-(Quinoxalin-2-ylmethyl)piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 168287617
N-cyclopentyl-2-(quinoxalin-2-ylsulfanyl)acetamide
CID 2359872
2-(3-methylquinoxalin-2-yl)sulfanyl-N-(pyridin-3-ylcarbamoyl)acetamide
CID 118418579
N-[methyl(phenyl)carbamoyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 118418581
N-methyl-2-(2-quinoxalinylsulfanyl)acetamide
CID 3354384
1-(4-(4-Fluorophenyl)piperazin-1-yl)-2-(quinoxalin-2-ylthio)ethanone
CID 4092263
N-[(2-fluorophenyl)carbamoyl]-2-quinoxalin-2-ylsulfanylacetamide
CID 34906102
1-(2-Quinoxalin-2-ylsulfanylacetyl)imidazolidin-2-one
CID 34906113
N-[(2-methyl-3-pyridinyl)carbamoyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 127044831
N-[(4-methyl-3-pyridinyl)carbamoyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 127044832
N-[(6-methyl-3-pyridinyl)carbamoyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 127044833

Frequently Asked Questions

What is the IUPAC name of 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one (CID 663298) is 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1cnc2ccccc2n1.
What is the InChIKey of 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one?
The InChIKey is NTCLOTIYKPORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c23-18-21-15-8-3-4-9-16(15)22(18)10-5-11-24-17-12-19-13-6-1-2-7-14(13)20-17/h1-4,6-9,12H,5,10-11H2,(H,21,23).
What are the key properties of 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one?
3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one has a molecular weight of 336.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-quinoxalin-2-ylsulfanylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 663298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).