2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C22H21ClF3N3O3S2 — CID 94855338

About 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 94855338) has the molecular formula C22H21ClF3N3O3S2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 94855338
• Molecular Formula: C22H21ClF3N3O3S2
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.07
• IUPAC Name: 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H21ClF3N3O3S2/c1-2-13-5-3-4-6-16(13)27-20(30)10-33-21-28-17-11-34(31,32)12-19(17)29(21)18-9-14(22(24,25)26)7-8-15(18)23/h3-9,17,19H,2,10-12H2,1H3,(H,27,30)/t17-,19-/m0/s1
• InChIKey: WTEZVVRRQIZTBC-HKUYNNGSSA-N
• XLogP: 4.63
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 94855338) is 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The InChIKey is WTEZVVRRQIZTBC-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3S2/c1-2-13-5-3-4-6-16(13)27-20(30)10-33-21-28-17-11-34(31,32)12-19(17)29(21)18-9-14(22(24,25)26)7-8-15(18)23/h3-9,17,19H,2,10-12H2,1H3,(H,27,30)/t17-,19-/m0/s1.

What are the key properties of 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 532.01 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 94855338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).