2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone

C29H30N4OS — CID 3227775

IUPAC2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)c2cc(C)ccc21
InChIInChI=1S/C29H30N4OS/c1-17-7-9-22-20(4)14-29(5,6)33(25(22)11-17)27(34)16-35-26-10-8-21(15-30-26)28-31-23-12-18(2)19(3)13-24(23)32-28/h7-15H,16H2,1-6H3,(H,31,32)
InChIKeyCRQHFPWTCBHGII-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.87
Rot. Bonds4

About 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone

2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone (PubChem CID 3227775) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone
PubChem CID3227775
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC Name2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)c2cc(C)ccc21
InChIInChI=1S/C29H30N4OS/c1-17-7-9-22-20(4)14-29(5,6)33(25(22)11-17)27(34)16-35-26-10-8-21(15-30-26)28-31-23-12-18(2)19(3)13-24(23)32-28/h7-15H,16H2,1-6H3,(H,31,32)
InChIKeyCRQHFPWTCBHGII-UHFFFAOYSA-N
XLogP6.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone 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-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone (CID 3227775) is 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)c2cc(C)ccc21.
What is the InChIKey of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone?
The InChIKey is CRQHFPWTCBHGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-17-7-9-22-20(4)14-29(5,6)33(25(22)11-17)27(34)16-35-26-10-8-21(15-30-26)28-31-23-12-18(2)19(3)13-24(23)32-28/h7-15H,16H2,1-6H3,(H,31,32).
What are the key properties of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone?
2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone has a molecular weight of 482.65 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone is sourced from PubChem (CID 3227775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).