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

C21H22F3N3O2S2 — CID 122367723

IUPAC4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCSc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C21H22F3N3O2S2/c1-2-3-4-5-10-30-20-18-17(28-8-9-29-18)19(31-20)13-6-7-25-14(11-13)15-12-16(27-26-15)21(22,23)24/h6-7,11-12H,2-5,8-10H2,1H3,(H,26,27)
InChIKeyOWYGDXCBJYRDRK-UHFFFAOYSA-N
MW469.55 g/mol
LogP6.66
Rot. Bonds8

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

4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 122367723) has the molecular formula C21H22F3N3O2S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID122367723
Molecular FormulaC21H22F3N3O2S2
Molecular Weight469.55 g/mol
Exact Mass469.11
IUPAC Name4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCSc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C21H22F3N3O2S2/c1-2-3-4-5-10-30-20-18-17(28-8-9-29-18)19(31-20)13-6-7-25-14(11-13)15-12-16(27-26-15)21(22,23)24/h6-7,11-12H,2-5,8-10H2,1H3,(H,26,27)
InChIKeyOWYGDXCBJYRDRK-UHFFFAOYSA-N
XLogP6.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 122367723) is 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCSc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2.
What is the InChIKey of 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is OWYGDXCBJYRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S2/c1-2-3-4-5-10-30-20-18-17(28-8-9-29-18)19(31-20)13-6-7-25-14(11-13)15-12-16(27-26-15)21(22,23)24/h6-7,11-12H,2-5,8-10H2,1H3,(H,26,27).
What are the key properties of 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 469.55 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 122367723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).