(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C15H18N2O5S2 — CID 40921506

IUPAC(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOCCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5S2/c1-20-4-5-23-15-16-11-7-24(18,19)8-12(11)17(15)10-2-3-13-14(6-10)22-9-21-13/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyKKTVAEKVCWOBKM-RYUDHWBXSA-N
MW370.45 g/mol
LogP1.14
Rot. Bonds4

About (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 40921506) has the molecular formula C15H18N2O5S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID40921506
Molecular FormulaC15H18N2O5S2
Molecular Weight370.45 g/mol
Exact Mass370.07
IUPAC Name(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOCCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5S2/c1-20-4-5-23-15-16-11-7-24(18,19)8-12(11)17(15)10-2-3-13-14(6-10)22-9-21-13/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyKKTVAEKVCWOBKM-RYUDHWBXSA-N
XLogP1.14
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-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

(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921366
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41058183
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40806118
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41008854
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108
(3aS,6aR)-2-ethylsulfanyl-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883132
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-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883242
(3aR,6aR)-3-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883091
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839522
(3aS,6aR)-3-(3-bromophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41062440

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 40921506) is (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COCCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2.
What is the InChIKey of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is KKTVAEKVCWOBKM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18N2O5S2/c1-20-4-5-23-15-16-11-7-24(18,19)8-12(11)17(15)10-2-3-13-14(6-10)22-9-21-13/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 370.45 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 40921506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).