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

C21H24N2O2S2 — CID 39884337

IUPAC(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C21H24N2O2S2/c1-14-8-9-18(10-16(14)3)23-20-13-27(24,25)12-19(20)22-21(23)26-11-17-7-5-4-6-15(17)2/h4-10,19-20H,11-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyAQMXTOJBWZDCTO-UXHICEINSA-N
MW400.57 g/mol
LogP3.89
Rot. Bonds3

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

(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884337) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884337
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C21H24N2O2S2/c1-14-8-9-18(10-16(14)3)23-20-13-27(24,25)12-19(20)22-21(23)26-11-17-7-5-4-6-15(17)2/h4-10,19-20H,11-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyAQMXTOJBWZDCTO-UXHICEINSA-N
XLogP3.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884320
(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)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884372
(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-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884380
(3aR,6aR)-3-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883242
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839522
(3aR,6aR)-3-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884327
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
2-[[(3aS,6aR)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39883356
(3aS,6aR)-3-(3,4-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884005

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884337) is (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(N2C(SCc3ccccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C.
What is the InChIKey of (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is AQMXTOJBWZDCTO-UXHICEINSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14-8-9-18(10-16(14)3)23-20-13-27(24,25)12-19(20)22-21(23)26-11-17-7-5-4-6-15(17)2/h4-10,19-20H,11-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 400.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).