5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one

C21H19N3O2S — CID 46301925

IUPAC5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(SC(C)C(=O)c2ccc3[nH]c(=O)[nH]c3c2)nc2c(C)cccc12
InChIInChI=1S/C21H19N3O2S/c1-11-5-4-6-15-12(2)9-18(24-19(11)15)27-13(3)20(25)14-7-8-16-17(10-14)23-21(26)22-16/h4-10,13H,1-3H3,(H2,22,23,26)
InChIKeyMUPVXZFISJJALS-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.38
Rot. Bonds4

About 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one

5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 46301925) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID46301925
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(SC(C)C(=O)c2ccc3[nH]c(=O)[nH]c3c2)nc2c(C)cccc12
InChIInChI=1S/C21H19N3O2S/c1-11-5-4-6-15-12(2)9-18(24-19(11)15)27-13(3)20(25)14-7-8-16-17(10-14)23-21(26)22-16/h4-10,13H,1-3H3,(H2,22,23,26)
InChIKeyMUPVXZFISJJALS-UHFFFAOYSA-N
XLogP4.38
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one (CID 46301925) is 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one is Cc1cc(SC(C)C(=O)c2ccc3[nH]c(=O)[nH]c3c2)nc2c(C)cccc12.
What is the InChIKey of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MUPVXZFISJJALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-11-5-4-6-15-12(2)9-18(24-19(11)15)27-13(3)20(25)14-7-8-16-17(10-14)23-21(26)22-16/h4-10,13H,1-3H3,(H2,22,23,26).
What are the key properties of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 377.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 46301925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).