2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane

C27H26F6O2S2 — CID 101467301

IUPAC2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane
SMILESCCCCCc1sc(C2OCCO2)cc1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H26F6O2S2/c1-3-5-6-10-19-16(14-20(37-19)24-34-12-13-35-24)22-23(26(30,31)27(32,33)25(22,28)29)21-15-9-7-8-11-18(15)36-17(21)4-2/h7-9,11,14,24H,3-6,10,12-13H2,1-2H3
InChIKeyYXAFZNGZJYKKAU-UHFFFAOYSA-N
MW560.63 g/mol
LogP9.13
Rot. Bonds8

About 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane

2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane (PubChem CID 101467301) has the molecular formula C27H26F6O2S2 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane
PubChem CID101467301
Molecular FormulaC27H26F6O2S2
Molecular Weight560.63 g/mol
Exact Mass560.13
IUPAC Name2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane
SMILESCCCCCc1sc(C2OCCO2)cc1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H26F6O2S2/c1-3-5-6-10-19-16(14-20(37-19)24-34-12-13-35-24)22-23(26(30,31)27(32,33)25(22,28)29)21-15-9-7-8-11-18(15)36-17(21)4-2/h7-9,11,14,24H,3-6,10,12-13H2,1-2H3
InChIKeyYXAFZNGZJYKKAU-UHFFFAOYSA-N
XLogP9.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane?
The IUPAC name of 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane (CID 101467301) is 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane?
The canonical SMILES for 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane is CCCCCc1sc(C2OCCO2)cc1C1=C(c2c(CC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane?
The InChIKey is YXAFZNGZJYKKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O2S2/c1-3-5-6-10-19-16(14-20(37-19)24-34-12-13-35-24)22-23(26(30,31)27(32,33)25(22,28)29)21-15-9-7-8-11-18(15)36-17(21)4-2/h7-9,11,14,24H,3-6,10,12-13H2,1-2H3.
What are the key properties of 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane?
2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane has a molecular weight of 560.63 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-pentylthiophen-2-yl]-1,3-dioxolane is sourced from PubChem (CID 101467301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).