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

C15H20N2O4S2 — CID 41008854

IUPAC(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20N2O4S2/c1-4-22-15-16-11-8-23(18,19)9-12(11)17(15)10-5-6-13(20-2)14(7-10)21-3/h5-7,11-12H,4,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyAIUJOXRMSJDLGH-VXGBXAGGSA-N
MW356.47 g/mol
LogP1.80
Rot. Bonds4

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

(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 41008854) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID41008854
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Name(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20N2O4S2/c1-4-22-15-16-11-8-23(18,19)9-12(11)17(15)10-5-6-13(20-2)14(7-10)21-3/h5-7,11-12H,4,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyAIUJOXRMSJDLGH-VXGBXAGGSA-N
XLogP1.80
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-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-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026678
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108
(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
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839211
(3aS,6aR)-3-(3-bromophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41062440
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883116
(3aR,6aR)-3-(2,4-difluorophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883118
(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41130624
2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839613
(3aS,6aR)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884422
(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-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 41008854) is (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is CCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(OC)c1.
What is the InChIKey of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is AIUJOXRMSJDLGH-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-4-22-15-16-11-8-23(18,19)9-12(11)17(15)10-5-6-13(20-2)14(7-10)21-3/h5-7,11-12H,4,8-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 356.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 41008854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).