3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one

C20H19N3OS — CID 16541537

IUPAC3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc12
InChIInChI=1S/C20H19N3OS/c1-14-13-19(21-16-8-3-2-7-15(14)16)25-12-6-11-23-18-10-5-4-9-17(18)22-20(23)24/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)
InChIKeyVJJZUJJLNUREBV-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.37
Rot. Bonds5

About 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 16541537) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID16541537
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc12
InChIInChI=1S/C20H19N3OS/c1-14-13-19(21-16-8-3-2-7-15(14)16)25-12-6-11-23-18-10-5-4-9-17(18)22-20(23)24/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)
InChIKeyVJJZUJJLNUREBV-UHFFFAOYSA-N
XLogP4.37
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.37
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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Related Compounds

3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 2686041
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
3-[2-(4-methylquinolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35359941
2-[[methyl-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]amino]methyl]-3H-quinazolin-4-one
CID 135875154
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 106678742
4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
CID 39774362
7-chloro-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16511222
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
2-methyl-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]propanoic acid
CID 81222378
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one
CID 167874371

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one (CID 16541537) is 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one is Cc1cc(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc12.
What is the InChIKey of 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is VJJZUJJLNUREBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-13-19(21-16-8-3-2-7-15(14)16)25-12-6-11-23-18-10-5-4-9-17(18)22-20(23)24/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24).
What are the key properties of 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 349.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16541537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).