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

C20H21FN2O3S2 — CID 41063905

IUPAC(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O3S2/c1-26-17-8-2-14(3-9-17)10-11-27-20-22-18-12-28(24,25)13-19(18)23(20)16-6-4-15(21)5-7-16/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyRYUYHMMCIRKJEQ-RBUKOAKNSA-N
MW420.53 g/mol
LogP3.15
Rot. Bonds5

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

(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 41063905) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID41063905
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O3S2/c1-26-17-8-2-14(3-9-17)10-11-27-20-22-18-12-28(24,25)13-19(18)23(20)16-6-4-15(21)5-7-16/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyRYUYHMMCIRKJEQ-RBUKOAKNSA-N
XLogP3.15
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)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
(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-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 40900857
(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,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742014
3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839263
1-[3-[2-[(4-methoxyphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 43839206
2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839244
(3aR,6aR)-2-[(3-fluorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883166
1-[3-[(3aR,6aS)-2-[(4-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39883268
benzyl 2-[[(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41010112
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41008854

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 41063905) is (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1.
What is the InChIKey of (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is RYUYHMMCIRKJEQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-26-17-8-2-14(3-9-17)10-11-27-20-22-18-12-28(24,25)13-19(18)23(20)16-6-4-15(21)5-7-16/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 420.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 41063905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).