(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

C27H27N3O2S — CID 40814595

IUPAC(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1
InChIInChI=1S/C27H27N3O2S/c1-19-8-3-6-13-25(19)32-15-14-29-24-12-5-4-11-23(24)28-27(29)20-16-26(31)30(18-20)21-9-7-10-22(17-21)33-2/h3-13,17,20H,14-16,18H2,1-2H3/t20-/m1/s1
InChIKeyFKXSUNYJSSYSST-HXUWFJFHSA-N
MW457.60 g/mol
LogP5.67
Rot. Bonds7

About (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 40814595) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID40814595
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1
InChIInChI=1S/C27H27N3O2S/c1-19-8-3-6-13-25(19)32-15-14-29-24-12-5-4-11-23(24)28-27(29)20-16-26(31)30(18-20)21-9-7-10-22(17-21)33-2/h3-13,17,20H,14-16,18H2,1-2H3/t20-/m1/s1
InChIKeyFKXSUNYJSSYSST-HXUWFJFHSA-N
XLogP5.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813546
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42108740
(4S)-1-(3-methylsulfanylphenyl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080683
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813580
1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889184
(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92669606
(4R)-4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080692
(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812744
(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40852547
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964765

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 40814595) is (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1.
What is the InChIKey of (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is FKXSUNYJSSYSST-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-19-8-3-6-13-25(19)32-15-14-29-24-12-5-4-11-23(24)28-27(29)20-16-26(31)30(18-20)21-9-7-10-22(17-21)33-2/h3-13,17,20H,14-16,18H2,1-2H3/t20-/m1/s1.
What are the key properties of (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 457.60 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40814595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).