(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole

C28H25ClF2N2OS — CID 126503139

IUPAC(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCOc1ccc([C@@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1C
InChIInChI=1S/C28H25ClF2N2OS/c1-17-15-18(9-14-26(17)34-2)21-5-3-8-25-27(21)33(20-12-10-19(30)11-13-20)28(32-25)35-16-22-23(29)6-4-7-24(22)31/h4,6-7,9-15,21H,3,5,8,16H2,1-2H3/t21-/m0/s1
InChIKeyKRTIIGLRLNQRCV-NRFANRHFSA-N
MW511.04 g/mol
LogP7.88
Rot. Bonds6

About (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole

(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 126503139) has the molecular formula C28H25ClF2N2OS and a molecular weight of 511.04 g/mol. Its IUPAC name is (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID126503139
Molecular FormulaC28H25ClF2N2OS
Molecular Weight511.04 g/mol
Exact Mass510.13
IUPAC Name(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCOc1ccc([C@@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1C
InChIInChI=1S/C28H25ClF2N2OS/c1-17-15-18(9-14-26(17)34-2)21-5-3-8-25-27(21)33(20-12-10-19(30)11-13-20)28(32-25)35-16-22-23(29)6-4-7-24(22)31/h4,6-7,9-15,21H,3,5,8,16H2,1-2H3/t21-/m0/s1
InChIKeyKRTIIGLRLNQRCV-NRFANRHFSA-N
XLogP7.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 118464637
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methylphenyl)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503090
7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503233
4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde
CID 118464736
2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine
CID 126503096
2-[2-[2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine;hydrochloride
CID 162216534
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 157129848
4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one
CID 126503111
3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
CID 126503150
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-[2-(4H-triazol-5-yl)ethyl]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 159674296
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride
CID 126505880

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole (CID 126503139) is (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole is COc1ccc([C@@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1C.
What is the InChIKey of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is KRTIIGLRLNQRCV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25ClF2N2OS/c1-17-15-18(9-14-26(17)34-2)21-5-3-8-25-27(21)33(20-12-10-19(30)11-13-20)28(32-25)35-16-22-23(29)6-4-7-24(22)31/h4,6-7,9-15,21H,3,5,8,16H2,1-2H3/t21-/m0/s1.
What are the key properties of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole?
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 511.04 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 126503139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).