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

C20H20BrFN2O2S2 — CID 39884382

IUPAC(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1C
InChIInChI=1S/C20H20BrFN2O2S2/c1-12-3-4-14(7-13(12)2)9-27-20-23-17-10-28(25,26)11-19(17)24(20)18-6-5-15(21)8-16(18)22/h3-8,17,19H,9-11H2,1-2H3/t17-,19+/m1/s1
InChIKeyMUULRENYRODEII-MJGOQNOKSA-N
MW483.43 g/mol
LogP4.48
Rot. Bonds3

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

(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884382) has the molecular formula C20H20BrFN2O2S2 and a molecular weight of 483.43 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884382
Molecular FormulaC20H20BrFN2O2S2
Molecular Weight483.43 g/mol
Exact Mass482.01
IUPAC Name(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1C
InChIInChI=1S/C20H20BrFN2O2S2/c1-12-3-4-14(7-13(12)2)9-27-20-23-17-10-28(25,26)11-19(17)24(20)18-6-5-15(21)8-16(18)22/h3-8,17,19H,9-11H2,1-2H3/t17-,19+/m1/s1
InChIKeyMUULRENYRODEII-MJGOQNOKSA-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 (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (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) is (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1C.
What is the InChIKey of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is MUULRENYRODEII-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H20BrFN2O2S2/c1-12-3-4-14(7-13(12)2)9-27-20-23-17-10-28(25,26)11-19(17)24(20)18-6-5-15(21)8-16(18)22/h3-8,17,19H,9-11H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-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 (3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).