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

C14H18N2O3S2 — CID 43839213

IUPAC2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=NC2CS(=O)(=O)CC2N1c1ccccc1OC
InChIInChI=1S/C14H18N2O3S2/c1-3-20-14-15-10-8-21(17,18)9-12(10)16(14)11-6-4-5-7-13(11)19-2/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyWQAWPBYMELLSRF-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.79
Rot. Bonds3

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

2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839213) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839213
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=NC2CS(=O)(=O)CC2N1c1ccccc1OC
InChIInChI=1S/C14H18N2O3S2/c1-3-20-14-15-10-8-21(17,18)9-12(10)16(14)11-6-4-5-7-13(11)19-2/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyWQAWPBYMELLSRF-UHFFFAOYSA-N
XLogP1.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
(3aR,6aR)-3-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884327
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777
2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839211
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41008854
(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41130624
2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883515
(3aR,6aR)-3-(2,4-difluorophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883118
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883116
2-[[(3aR,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883552
2-[[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883550
(3aS,6aR)-2-ethylsulfanyl-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883132

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839213) is 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is CCSC1=NC2CS(=O)(=O)CC2N1c1ccccc1OC.
What is the InChIKey of 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is WQAWPBYMELLSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-3-20-14-15-10-8-21(17,18)9-12(10)16(14)11-6-4-5-7-13(11)19-2/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 326.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).