2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol

C22H22ClN3OS — CID 4832651

IUPAC2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESCc1cc(C)c2nc(SCc3nc4ccc(Cl)cc4n3CCO)cc(C)c2c1
InChIInChI=1S/C22H22ClN3OS/c1-13-8-15(3)22-17(9-13)14(2)10-21(25-22)28-12-20-24-18-5-4-16(23)11-19(18)26(20)6-7-27/h4-5,8-11,27H,6-7,12H2,1-3H3
InChIKeyPLUGARYXASHOSB-UHFFFAOYSA-N
MW411.96 g/mol
LogP5.45
Rot. Bonds5

About 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol

2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol (PubChem CID 4832651) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
PubChem CID4832651
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESCc1cc(C)c2nc(SCc3nc4ccc(Cl)cc4n3CCO)cc(C)c2c1
InChIInChI=1S/C22H22ClN3OS/c1-13-8-15(3)22-17(9-13)14(2)10-21(25-22)28-12-20-24-18-5-4-16(23)11-19(18)26(20)6-7-27/h4-5,8-11,27H,6-7,12H2,1-3H3
InChIKeyPLUGARYXASHOSB-UHFFFAOYSA-N
XLogP5.45
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol 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 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol (CID 4832651) is 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol is Cc1cc(C)c2nc(SCc3nc4ccc(Cl)cc4n3CCO)cc(C)c2c1.
What is the InChIKey of 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
The InChIKey is PLUGARYXASHOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-13-8-15(3)22-17(9-13)14(2)10-21(25-22)28-12-20-24-18-5-4-16(23)11-19(18)26(20)6-7-27/h4-5,8-11,27H,6-7,12H2,1-3H3.
What are the key properties of 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol has a molecular weight of 411.96 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 4832651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).