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

C18H15Cl2FN2O2S2 — CID 39883765

IUPAC(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C18H15Cl2FN2O2S2/c19-12-2-1-3-14(6-12)23-17-10-27(24,25)9-16(17)22-18(23)26-8-11-4-5-13(21)7-15(11)20/h1-7,16-17H,8-10H2/t16-,17+/m1/s1
InChIKeyKTXHUOTWMPVSJH-SJORKVTESA-N
MW445.37 g/mol
LogP4.41
Rot. Bonds3

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

(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883765) has the molecular formula C18H15Cl2FN2O2S2 and a molecular weight of 445.37 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-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-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883765
Molecular FormulaC18H15Cl2FN2O2S2
Molecular Weight445.37 g/mol
Exact Mass443.99
IUPAC Name(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C18H15Cl2FN2O2S2/c19-12-2-1-3-14(6-12)23-17-10-27(24,25)9-16(17)22-18(23)26-8-11-4-5-13(21)7-15(11)20/h1-7,16-17H,8-10H2/t16-,17+/m1/s1
InChIKeyKTXHUOTWMPVSJH-SJORKVTESA-N
XLogP4.41
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
(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
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883772
(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883771
(3aR,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884212
(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,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
3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839263
(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,6aS)-3-(3-chlorophenyl)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884434
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884291

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-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-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883765) is (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3cccc(Cl)c3)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is KTXHUOTWMPVSJH-SJORKVTESA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2S2/c19-12-2-1-3-14(6-12)23-17-10-27(24,25)9-16(17)22-18(23)26-8-11-4-5-13(21)7-15(11)20/h1-7,16-17H,8-10H2/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 445.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).