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

C19H15ClF4N2O2S2 — CID 39884453

IUPAC(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccccc3F)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1
InChIInChI=1S/C19H15ClF4N2O2S2/c20-13-6-5-12(19(22,23)24)7-16(13)26-17-10-30(27,28)9-15(17)25-18(26)29-8-11-3-1-2-4-14(11)21/h1-7,15,17H,8-10H2/t15-,17+/m0/s1
InChIKeyUVPLGMLRUGNQET-DOTOQJQBSA-N
MW478.92 g/mol
LogP4.77
Rot. Bonds3

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

(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884453) has the molecular formula C19H15ClF4N2O2S2 and a molecular weight of 478.92 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884453
Molecular FormulaC19H15ClF4N2O2S2
Molecular Weight478.92 g/mol
Exact Mass478.02
IUPAC Name(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccccc3F)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1
InChIInChI=1S/C19H15ClF4N2O2S2/c20-13-6-5-12(19(22,23)24)7-16(13)26-17-10-30(27,28)9-15(17)25-18(26)29-8-11-3-1-2-4-14(11)21/h1-7,15,17H,8-10H2/t15-,17+/m0/s1
InChIKeyUVPLGMLRUGNQET-DOTOQJQBSA-N
XLogP4.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884453) is (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2N=C(SCc3ccccc3F)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is UVPLGMLRUGNQET-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2S2/c20-13-6-5-12(19(22,23)24)7-16(13)26-17-10-30(27,28)9-15(17)25-18(26)29-8-11-3-1-2-4-14(11)21/h1-7,15,17H,8-10H2/t15-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 478.92 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).