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

C20H20Cl2N2O4S2 — CID 41058359

IUPAC(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC
InChIInChI=1S/C20H20Cl2N2O4S2/c1-27-18-7-6-12(8-19(18)28-2)24-17-11-30(25,26)10-16(17)23-20(24)29-9-13-14(21)4-3-5-15(13)22/h3-8,16-17H,9-11H2,1-2H3/t16-,17-/m1/s1
InChIKeyHONKDBRECWEONY-IAGOWNOFSA-N
MW487.43 g/mol
LogP4.29
Rot. Bonds5

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

(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 41058359) has the molecular formula C20H20Cl2N2O4S2 and a molecular weight of 487.43 g/mol. Its IUPAC name is (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID41058359
Molecular FormulaC20H20Cl2N2O4S2
Molecular Weight487.43 g/mol
Exact Mass486.02
IUPAC Name(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC
InChIInChI=1S/C20H20Cl2N2O4S2/c1-27-18-7-6-12(8-19(18)28-2)24-17-11-30(25,26)10-16(17)23-20(24)29-9-13-14(21)4-3-5-15(13)22/h3-8,16-17H,9-11H2,1-2H3/t16-,17-/m1/s1
InChIKeyHONKDBRECWEONY-IAGOWNOFSA-N
XLogP4.29
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41008854
(3aS,6aR)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026634
(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026636
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026678
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839522
(3aR,6aS)-3-(3-chlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884434
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aR,6aR)-3-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883091
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884523
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883772

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 41058359) is (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COc1ccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC.
What is the InChIKey of (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is HONKDBRECWEONY-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S2/c1-27-18-7-6-12(8-19(18)28-2)24-17-11-30(25,26)10-16(17)23-20(24)29-9-13-14(21)4-3-5-15(13)22/h3-8,16-17H,9-11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 487.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 41058359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).