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

C19H18Cl2N2O2S2 — CID 39884372

IUPAC(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H18Cl2N2O2S2/c1-12-4-2-3-5-13(12)9-26-19-22-17-10-27(24,25)11-18(17)23(19)16-7-14(20)6-15(21)8-16/h2-8,17-18H,9-11H2,1H3/t17-,18-/m1/s1
InChIKeyXBLIPABNJDUCIZ-QZTJIDSGSA-N
MW441.41 g/mol
LogP4.58
Rot. Bonds3

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

(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884372) has the molecular formula C19H18Cl2N2O2S2 and a molecular weight of 441.41 g/mol. Its IUPAC name is (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884372
Molecular FormulaC19H18Cl2N2O2S2
Molecular Weight441.41 g/mol
Exact Mass440.02
IUPAC Name(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H18Cl2N2O2S2/c1-12-4-2-3-5-13(12)9-26-19-22-17-10-27(24,25)11-18(17)23(19)16-7-14(20)6-15(21)8-16/h2-8,17-18H,9-11H2,1H3/t17-,18-/m1/s1
InChIKeyXBLIPABNJDUCIZ-QZTJIDSGSA-N
XLogP4.58
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide 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

(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)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884320
(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884337
3-(3,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839615
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(3,5-dichlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884313
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883772
(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883771
3-(3,5-dichlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839531
(3aR,6aR)-3-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884327
3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839263
(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921469
(3aR,6aR)-3-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883091

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884372) is (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is XBLIPABNJDUCIZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S2/c1-12-4-2-3-5-13(12)9-26-19-22-17-10-27(24,25)11-18(17)23(19)16-7-14(20)6-15(21)8-16/h2-8,17-18H,9-11H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 441.41 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).