(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C20H20ClFN2O4S2 — CID 39883732

IUPAC(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H20ClFN2O4S2/c1-27-14-5-6-19(28-2)17(8-14)24-18-11-30(25,26)10-16(18)23-20(24)29-9-12-3-4-13(22)7-15(12)21/h3-8,16,18H,9-11H2,1-2H3/t16-,18+/m1/s1
InChIKeyPTZAIYMRVHJJOB-AEFFLSMTSA-N
MW470.98 g/mol
LogP3.77
Rot. Bonds5

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

(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883732) has the molecular formula C20H20ClFN2O4S2 and a molecular weight of 470.98 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883732
Molecular FormulaC20H20ClFN2O4S2
Molecular Weight470.98 g/mol
Exact Mass470.05
IUPAC Name(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H20ClFN2O4S2/c1-27-14-5-6-19(28-2)17(8-14)24-18-11-30(25,26)10-16(18)23-20(24)29-9-12-3-4-13(22)7-15(12)21/h3-8,16,18H,9-11H2,1-2H3/t16-,18+/m1/s1
InChIKeyPTZAIYMRVHJJOB-AEFFLSMTSA-N
XLogP3.77
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Related Compounds

(3aS,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883743
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883740
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883765
(3aR,6aR)-3-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884327
2-[[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 39883470
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 94855416
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026678
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
(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-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
2-[[(3aS,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883561

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883732) is (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COc1ccc(OC)c(N2C(SCc3ccc(F)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is PTZAIYMRVHJJOB-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H20ClFN2O4S2/c1-27-14-5-6-19(28-2)17(8-14)24-18-11-30(25,26)10-16(18)23-20(24)29-9-12-3-4-13(22)7-15(12)21/h3-8,16,18H,9-11H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 470.98 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).