6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C33H33Cl3N4O3S — CID 67448778

IUPAC6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1.O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C19H24N2O2.C14H9Cl3N2OS/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18;1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h4-6,9,15,17H,1-3,7-8,10-13H2;2-6H,1H3,(H,18,19)
InChIKeyPZTMDIGBZOCDLK-UHFFFAOYSA-N
MW672.08 g/mol
LogP8.57
Rot. Bonds4

About 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 67448778) has the molecular formula C33H33Cl3N4O3S and a molecular weight of 672.08 g/mol. Its IUPAC name is 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID67448778
Molecular FormulaC33H33Cl3N4O3S
Molecular Weight672.08 g/mol
Exact Mass670.13
IUPAC Name6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1.O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C19H24N2O2.C14H9Cl3N2OS/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18;1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h4-6,9,15,17H,1-3,7-8,10-13H2;2-6H,1H3,(H,18,19)
InChIKeyPZTMDIGBZOCDLK-UHFFFAOYSA-N
XLogP8.57
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.08
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-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 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 67448778) is 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1.O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is PZTMDIGBZOCDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C14H9Cl3N2OS/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18;1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h4-6,9,15,17H,1-3,7-8,10-13H2;2-6H,1H3,(H,18,19).
What are the key properties of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 672.08 g/mol, XLogP of 8.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 67448778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).