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

C18H15BrClFN2O2S2 — CID 39884230

IUPAC(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C18H15BrClFN2O2S2/c19-12-2-1-11(15(21)7-12)8-26-18-22-16-9-27(24,25)10-17(16)23(18)14-5-3-13(20)4-6-14/h1-7,16-17H,8-10H2/t16-,17-/m0/s1
InChIKeyKXWQPWALIRINOZ-IRXDYDNUSA-N
MW489.82 g/mol
LogP4.52
Rot. Bonds3

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

(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884230) has the molecular formula C18H15BrClFN2O2S2 and a molecular weight of 489.82 g/mol. Its IUPAC name is (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884230
Molecular FormulaC18H15BrClFN2O2S2
Molecular Weight489.82 g/mol
Exact Mass487.94
IUPAC Name(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C18H15BrClFN2O2S2/c19-12-2-1-11(15(21)7-12)8-26-18-22-16-9-27(24,25)10-17(16)23(18)14-5-3-13(20)4-6-14/h1-7,16-17H,8-10H2/t16-,17-/m0/s1
InChIKeyKXWQPWALIRINOZ-IRXDYDNUSA-N
XLogP4.52
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-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
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 94855416
(3aS,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742150
1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39884248
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839564
(3aR,6aS)-3-(4-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884342
(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921469
(3aR,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884212
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883765

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (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) is (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccc(Cl)cc3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is KXWQPWALIRINOZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H15BrClFN2O2S2/c19-12-2-1-11(15(21)7-12)8-26-18-22-16-9-27(24,25)10-17(16)23(18)14-5-3-13(20)4-6-14/h1-7,16-17H,8-10H2/t16-,17-/m0/s1.
What are the key properties of (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 489.82 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).