6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride

C36H33Cl3N6O4S — CID 161392257

IUPAC6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride
SMILESO=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCCl.O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCO.O=S(Cl)Cl
InChIInChI=1S/C18H16ClN3O.C18H17N3O2.Cl2OS/c19-8-10-21-9-7-13-11-14(5-6-15(13)18(21)23)22-12-20-16-3-1-2-4-17(16)22;22-10-9-20-8-7-13-11-14(5-6-15(13)18(20)23)21-12-19-16-3-1-2-4-17(16)21;1-4(2)3/h1-6,11-12H,7-10H2;1-6,11-12,22H,7-10H2;
InChIKeyVTDHGHRNIBZVSH-UHFFFAOYSA-N
MW752.12 g/mol
LogP6.32
Rot. Bonds6

About 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride

6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride (PubChem CID 161392257) has the molecular formula C36H33Cl3N6O4S and a molecular weight of 752.12 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride
PubChem CID161392257
Molecular FormulaC36H33Cl3N6O4S
Molecular Weight752.12 g/mol
Exact Mass750.13
IUPAC Name6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride
SMILESO=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCCl.O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCO.O=S(Cl)Cl
InChIInChI=1S/C18H16ClN3O.C18H17N3O2.Cl2OS/c19-8-10-21-9-7-13-11-14(5-6-15(13)18(21)23)22-12-20-16-3-1-2-4-17(16)22;22-10-9-20-8-7-13-11-14(5-6-15(13)18(20)23)21-12-19-16-3-1-2-4-17(16)21;1-4(2)3/h1-6,11-12H,7-10H2;1-6,11-12,22H,7-10H2;
InChIKeyVTDHGHRNIBZVSH-UHFFFAOYSA-N
XLogP6.32
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.12
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(Benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217064
2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 5276199
6-(3-Cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 155806246
6-(1-Cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione
CID 155812607
6-(1-Cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 155815735
N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 21103180
3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 56602345
(3S)-2-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 57603131
6-(Benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one
CID 57612935
6-(Benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one
CID 57612958
6-(benzimidazol-1-yl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 57612969
N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine
CID 68526408

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride?
The IUPAC name of 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride (CID 161392257) is 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride.
What is the SMILES notation for 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride?
The canonical SMILES for 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride is O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCCl.O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCO.O=S(Cl)Cl.
What is the InChIKey of 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride?
The InChIKey is VTDHGHRNIBZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O.C18H17N3O2.Cl2OS/c19-8-10-21-9-7-13-11-14(5-6-15(13)18(21)23)22-12-20-16-3-1-2-4-17(16)22;22-10-9-20-8-7-13-11-14(5-6-15(13)18(20)23)21-12-19-16-3-1-2-4-17(16)21;1-4(2)3/h1-6,11-12H,7-10H2;1-6,11-12,22H,7-10H2;.
What are the key properties of 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride?
6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride has a molecular weight of 752.12 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-2-(2-chloroethyl)-3,4-dihydroisoquinolin-1-one;6-(benzimidazol-1-yl)-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one;thionyl dichloride is sourced from PubChem (CID 161392257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).