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

C19H19ClN2O2S2 — CID 39884523

IUPAC(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O2S2/c1-13-3-2-4-14(9-13)10-25-19-21-17-11-26(23,24)12-18(17)22(19)16-7-5-15(20)6-8-16/h2-9,17-18H,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyQNAUHVBTWIEOSM-ROUUACIJSA-N
MW406.96 g/mol
LogP3.92
Rot. Bonds3

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

(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884523) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884523
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Name(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O2S2/c1-13-3-2-4-14(9-13)10-25-19-21-17-11-26(23,24)12-18(17)22(19)16-7-5-15(20)6-8-16/h2-9,17-18H,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyQNAUHVBTWIEOSM-ROUUACIJSA-N
XLogP3.92
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839244
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(3,5-dichlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884313
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
1-[3-[(3aR,6aS)-2-[(3-methylphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39884541
(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-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884287
(3aR,6aS)-3-(3-chlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884434
3-(4-bromo-2-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839636
3-(3,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839615
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
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884523) is (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1.
What is the InChIKey of (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is QNAUHVBTWIEOSM-ROUUACIJSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c1-13-3-2-4-14(9-13)10-25-19-21-17-11-26(23,24)12-18(17)22(19)16-7-5-15(20)6-8-16/h2-9,17-18H,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 406.96 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).