3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine

C21H14F3NOS — CID 141153790

IUPAC3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine
SMILESCc1ccncc1C(Sc1ccc2ccoc2c1)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H14F3NOS/c1-12-6-8-25-11-15(12)21(19-16(22)4-5-17(23)20(19)24)27-14-3-2-13-7-9-26-18(13)10-14/h2-11,21H,1H3
InChIKeyUQZPBODXBDPGKD-UHFFFAOYSA-N
MW385.41 g/mol
LogP6.44
Rot. Bonds4

About 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine

3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine (PubChem CID 141153790) has the molecular formula C21H14F3NOS and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine.

Molecular Properties

Compound Name3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine
PubChem CID141153790
Molecular FormulaC21H14F3NOS
Molecular Weight385.41 g/mol
Exact Mass385.07
IUPAC Name3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine
SMILESCc1ccncc1C(Sc1ccc2ccoc2c1)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H14F3NOS/c1-12-6-8-25-11-15(12)21(19-16(22)4-5-17(23)20(19)24)27-14-3-2-13-7-9-26-18(13)10-14/h2-11,21H,1H3
InChIKeyUQZPBODXBDPGKD-UHFFFAOYSA-N
XLogP6.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine?
The IUPAC name of 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine (CID 141153790) is 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine.
What is the SMILES notation for 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine?
The canonical SMILES for 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine is Cc1ccncc1C(Sc1ccc2ccoc2c1)c1c(F)ccc(F)c1F.
What is the InChIKey of 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine?
The InChIKey is UQZPBODXBDPGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NOS/c1-12-6-8-25-11-15(12)21(19-16(22)4-5-17(23)20(19)24)27-14-3-2-13-7-9-26-18(13)10-14/h2-11,21H,1H3.
What are the key properties of 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine?
3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine has a molecular weight of 385.41 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-6-ylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine is sourced from PubChem (CID 141153790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).