2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C31H28FN3OS — CID 2394581

IUPAC2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-c2nc(SCC(=O)c3cc(C)n(-c4ccccc4F)c3C)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28FN3OS/c1-19-9-13-23(14-10-19)29-30(24-15-11-20(2)12-16-24)34-31(33-29)37-18-28(36)25-17-21(3)35(22(25)4)27-8-6-5-7-26(27)32/h5-17H,18H2,1-4H3,(H,33,34)
InChIKeyTZTXNDJQQKSSCU-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.88
Rot. Bonds7

About 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2394581) has the molecular formula C31H28FN3OS and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2394581
Molecular FormulaC31H28FN3OS
Molecular Weight509.65 g/mol
Exact Mass509.19
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-c2nc(SCC(=O)c3cc(C)n(-c4ccccc4F)c3C)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28FN3OS/c1-19-9-13-23(14-10-19)29-30(24-15-11-20(2)12-16-24)34-31(33-29)37-18-28(36)25-17-21(3)35(22(25)4)27-8-6-5-7-26(27)32/h5-17H,18H2,1-4H3,(H,33,34)
InChIKeyTZTXNDJQQKSSCU-UHFFFAOYSA-N
XLogP7.88
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4842647
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 2475124
2-[(4-methylphenyl)methylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 3773711
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 3636408
2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31130373
5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2132872
N-[4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 11796749
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 4840323
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135926204
1-(2-fluorophenyl)-N-(3-hydroxy-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxamide
CID 71936977
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2394581) is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(-c2nc(SCC(=O)c3cc(C)n(-c4ccccc4F)c3C)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is TZTXNDJQQKSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3OS/c1-19-9-13-23(14-10-19)29-30(24-15-11-20(2)12-16-24)34-31(33-29)37-18-28(36)25-17-21(3)35(22(25)4)27-8-6-5-7-26(27)32/h5-17H,18H2,1-4H3,(H,33,34).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 509.65 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2394581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).