5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one

C22H21N3O2S — CID 39766354

IUPAC5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(SCC(=O)c2ccc3c(c2)n(C)c(=O)n3C)nc2c(C)cccc12
InChIInChI=1S/C22H21N3O2S/c1-13-6-5-7-16-14(2)10-20(23-21(13)16)28-12-19(26)15-8-9-17-18(11-15)25(4)22(27)24(17)3/h5-11H,12H2,1-4H3
InChIKeyWFKVBQXFHPJFRR-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.02
Rot. Bonds4

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

5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 39766354) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID39766354
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(SCC(=O)c2ccc3c(c2)n(C)c(=O)n3C)nc2c(C)cccc12
InChIInChI=1S/C22H21N3O2S/c1-13-6-5-7-16-14(2)10-20(23-21(13)16)28-12-19(26)15-8-9-17-18(11-15)25(4)22(27)24(17)3/h5-11H,12H2,1-4H3
InChIKeyWFKVBQXFHPJFRR-UHFFFAOYSA-N
XLogP4.02
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one (CID 39766354) is 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one is Cc1cc(SCC(=O)c2ccc3c(c2)n(C)c(=O)n3C)nc2c(C)cccc12.
What is the InChIKey of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is WFKVBQXFHPJFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-6-5-7-16-14(2)10-20(23-21(13)16)28-12-19(26)15-8-9-17-18(11-15)25(4)22(27)24(17)3/h5-11H,12H2,1-4H3.
What are the key properties of 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one?
5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 391.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 39766354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).