5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran

C20H16O3S — CID 45482700

IUPAC5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran
SMILESCc1ccc(-c2ccc3occ(-c4ccc([S@](C)=O)cc4)c3c2)o1
InChIInChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3/t24-/m0/s1
InChIKeyWAODYHWCESZZOF-DEOSSOPVSA-N
MW336.41 g/mol
LogP5.41
Rot. Bonds3

About 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran

5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran (PubChem CID 45482700) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran
PubChem CID45482700
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran
SMILESCc1ccc(-c2ccc3occ(-c4ccc([S@](C)=O)cc4)c3c2)o1
InChIInChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3/t24-/m0/s1
InChIKeyWAODYHWCESZZOF-DEOSSOPVSA-N
XLogP5.41
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran?
The IUPAC name of 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran (CID 45482700) is 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran?
The canonical SMILES for 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran is Cc1ccc(-c2ccc3occ(-c4ccc([S@](C)=O)cc4)c3c2)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran?
The InChIKey is WAODYHWCESZZOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3/t24-/m0/s1.
What are the key properties of 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran?
5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran has a molecular weight of 336.41 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-3-[4-[(S)-methylsulfinyl]phenyl]-1-benzofuran is sourced from PubChem (CID 45482700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).