2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole

C28H20F6N2O2S2 — CID 58028217

About 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole

2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 58028217) has the molecular formula C28H20F6N2O2S2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
• PubChem CID: 58028217
• Molecular Formula: C28H20F6N2O2S2
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.09
• IUPAC Name: 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
• SMILES: CC(C)c1c(-c2nc3ccc(C(F)(F)F)cc3o2)sc2c(C(C)C)c(-c3nc4ccc(C(F)(F)F)cc4o3)sc12
• InChI: InChI=1S/C28H20F6N2O2S2/c1-11(2)19-21-22(40-23(19)25-35-15-7-5-13(27(29,30)31)9-17(15)37-25)20(12(3)4)24(39-21)26-36-16-8-6-14(28(32,33)34)10-18(16)38-26/h5-12H,1-4H3
• InChIKey: DNKOFKGJCRTEFG-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 52.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?

The IUPAC name of 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole (CID 58028217) is 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole.

What is the SMILES notation for 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?

The canonical SMILES for 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole is CC(C)c1c(-c2nc3ccc(C(F)(F)F)cc3o2)sc2c(C(C)C)c(-c3nc4ccc(C(F)(F)F)cc4o3)sc12.

What is the InChIKey of 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?

The InChIKey is DNKOFKGJCRTEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O2S2/c1-11(2)19-21-22(40-23(19)25-35-15-7-5-13(27(29,30)31)9-17(15)37-25)20(12(3)4)24(39-21)26-36-16-8-6-14(28(32,33)34)10-18(16)38-26/h5-12H,1-4H3.

What are the key properties of 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?

2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 594.60 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-di(propan-2-yl)-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 58028217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).