2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine

C25H23F6NO2S2 — CID 132550686

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine
SMILESCCCCCCSc1sc(-c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2c1OCCO2
InChIInChI=1S/C25H23F6NO2S2/c1-2-3-4-5-10-35-23-21-20(33-8-9-34-21)22(36-23)15-6-7-32-19(13-15)16-11-17(24(26,27)28)14-18(12-16)25(29,30)31/h6-7,11-14H,2-5,8-10H2,1H3
InChIKeyNQOWNTRVWMKOKB-UHFFFAOYSA-N
MW547.59 g/mol
LogP8.96
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine

2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine (PubChem CID 132550686) has the molecular formula C25H23F6NO2S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine
PubChem CID132550686
Molecular FormulaC25H23F6NO2S2
Molecular Weight547.59 g/mol
Exact Mass547.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine
SMILESCCCCCCSc1sc(-c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2c1OCCO2
InChIInChI=1S/C25H23F6NO2S2/c1-2-3-4-5-10-35-23-21-20(33-8-9-34-21)22(36-23)15-6-7-32-19(13-15)16-11-17(24(26,27)28)14-18(12-16)25(29,30)31/h6-7,11-14H,2-5,8-10H2,1H3
InChIKeyNQOWNTRVWMKOKB-UHFFFAOYSA-N
XLogP8.96
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine 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-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine (CID 132550686) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine is CCCCCCSc1sc(-c2ccnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2c1OCCO2.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine?
The InChIKey is NQOWNTRVWMKOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO2S2/c1-2-3-4-5-10-35-23-21-20(33-8-9-34-21)22(36-23)15-6-7-32-19(13-15)16-11-17(24(26,27)28)14-18(12-16)25(29,30)31/h6-7,11-14H,2-5,8-10H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine has a molecular weight of 547.59 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)pyridine is sourced from PubChem (CID 132550686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).