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

C20H21FN2O2S2 — CID 39883255

IUPAC(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(C)c(N2C(SCc3ccc(F)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H21FN2O2S2/c1-13-3-4-14(2)18(9-13)23-19-12-27(24,25)11-17(19)22-20(23)26-10-15-5-7-16(21)8-6-15/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyMCTWQTYLZXEYCX-IEBWSBKVSA-N
MW404.53 g/mol
LogP3.72
Rot. Bonds3

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

(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883255) has the molecular formula C20H21FN2O2S2 and a molecular weight of 404.53 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883255
Molecular FormulaC20H21FN2O2S2
Molecular Weight404.53 g/mol
Exact Mass404.10
IUPAC Name(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(C)c(N2C(SCc3ccc(F)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H21FN2O2S2/c1-13-3-4-14(2)18(9-13)23-19-12-27(24,25)11-17(19)22-20(23)26-10-15-5-7-16(21)8-6-15/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyMCTWQTYLZXEYCX-IEBWSBKVSA-N
XLogP3.72
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)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 (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883255) is (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(C)c(N2C(SCc3ccc(F)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is MCTWQTYLZXEYCX-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H21FN2O2S2/c1-13-3-4-14(2)18(9-13)23-19-12-27(24,25)11-17(19)22-20(23)26-10-15-5-7-16(21)8-6-15/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 404.53 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).