2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C20H20BrFN2O2S2 — CID 43839564

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccc(Br)cc3F)=NC3CS(=O)(=O)CC32)c(C)c1
InChIInChI=1S/C20H20BrFN2O2S2/c1-12-3-6-18(13(2)7-12)24-19-11-28(25,26)10-17(19)23-20(24)27-9-14-4-5-15(21)8-16(14)22/h3-8,17,19H,9-11H2,1-2H3
InChIKeySRRJWIAFXMZBAY-UHFFFAOYSA-N
MW483.43 g/mol
LogP4.48
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839564) has the molecular formula C20H20BrFN2O2S2 and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839564
Molecular FormulaC20H20BrFN2O2S2
Molecular Weight483.43 g/mol
Exact Mass482.01
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccc(Br)cc3F)=NC3CS(=O)(=O)CC32)c(C)c1
InChIInChI=1S/C20H20BrFN2O2S2/c1-12-3-6-18(13(2)7-12)24-19-11-28(25,26)10-17(19)23-20(24)27-9-14-4-5-15(21)8-16(14)22/h3-8,17,19H,9-11H2,1-2H3
InChIKeySRRJWIAFXMZBAY-UHFFFAOYSA-N
XLogP4.48
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Related Compounds

(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884251
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839561
(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884239
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884322
(3aR,6aR)-3-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883274
3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839513
3-(4-bromo-2-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839636
(3aS,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742150
(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884230
2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839465
3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839602
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884382

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839564) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(N2C(SCc3ccc(Br)cc3F)=NC3CS(=O)(=O)CC32)c(C)c1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is SRRJWIAFXMZBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2S2/c1-12-3-6-18(13(2)7-12)24-19-11-28(25,26)10-17(19)23-20(24)27-9-14-4-5-15(21)8-16(14)22/h3-8,17,19H,9-11H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 483.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).