ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate

C32H30N2O2S — CID 71761864

IUPACethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C32H30N2O2S/c1-3-36-31(35)32(27-17-11-6-12-18-27)29(25-19-21-28(37-2)22-20-25)34(23-24-13-7-4-8-14-24)30(33-32)26-15-9-5-10-16-26/h4-22,29H,3,23H2,1-2H3/t29-,32-/m1/s1
InChIKeyRJRMMMJJJNCJEP-QLWXXVCSSA-N
MW506.67 g/mol
LogP6.87
Rot. Bonds8

About ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 71761864) has the molecular formula C32H30N2O2S and a molecular weight of 506.67 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
PubChem CID71761864
Molecular FormulaC32H30N2O2S
Molecular Weight506.67 g/mol
Exact Mass506.20
IUPAC Nameethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C32H30N2O2S/c1-3-36-31(35)32(27-17-11-6-12-18-27)29(25-19-21-28(37-2)22-20-25)34(23-24-13-7-4-8-14-24)30(33-32)26-15-9-5-10-16-26/h4-22,29H,3,23H2,1-2H3/t29-,32-/m1/s1
InChIKeyRJRMMMJJJNCJEP-QLWXXVCSSA-N
XLogP6.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate 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 ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate (CID 71761864) is ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is RJRMMMJJJNCJEP-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H30N2O2S/c1-3-36-31(35)32(27-17-11-6-12-18-27)29(25-19-21-28(37-2)22-20-25)34(23-24-13-7-4-8-14-24)30(33-32)26-15-9-5-10-16-26/h4-22,29H,3,23H2,1-2H3/t29-,32-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 506.67 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71761864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).