2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole

C29H26Cl2F2N2OS — CID 118464746

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
SMILESCCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21
InChIInChI=1S/C29H26Cl2F2N2OS/c1-3-29(18-9-14-23(31)26(16-18)36-2)15-5-8-25-27(29)35(20-12-10-19(32)11-13-20)28(34-25)37-17-21-22(30)6-4-7-24(21)33/h4,6-7,9-14,16H,3,5,8,15,17H2,1-2H3
InChIKeyMVBRLFHXFFXQJD-UHFFFAOYSA-N
MW559.51 g/mol
LogP8.79
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole (PubChem CID 118464746) has the molecular formula C29H26Cl2F2N2OS and a molecular weight of 559.51 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
PubChem CID118464746
Molecular FormulaC29H26Cl2F2N2OS
Molecular Weight559.51 g/mol
Exact Mass558.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
SMILESCCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21
InChIInChI=1S/C29H26Cl2F2N2OS/c1-3-29(18-9-14-23(31)26(16-18)36-2)15-5-8-25-27(29)35(20-12-10-19(32)11-13-20)28(34-25)37-17-21-22(30)6-4-7-24(21)33/h4,6-7,9-14,16H,3,5,8,15,17H2,1-2H3
InChIKeyMVBRLFHXFFXQJD-UHFFFAOYSA-N
XLogP8.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-(fluoromethyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
CID 118464749
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 126503160
4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 126505806
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503139
4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenol
CID 126503256
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;2-[3,5-difluoro-4-[[1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanol;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;2-[[1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 157260021
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 118464637
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 126503269
4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
CID 126503257
2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine
CID 126503147
4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66740637

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole (CID 118464746) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole is CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole?
The InChIKey is MVBRLFHXFFXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N2OS/c1-3-29(18-9-14-23(31)26(16-18)36-2)15-5-8-25-27(29)35(20-12-10-19(32)11-13-20)28(34-25)37-17-21-22(30)6-4-7-24(21)33/h4,6-7,9-14,16H,3,5,8,15,17H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole has a molecular weight of 559.51 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole is sourced from PubChem (CID 118464746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).