2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan

C20H16O2S2 — CID 45482691

IUPAC2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan
SMILESCc1ccc(-c2ccc3scc(-c4ccc(S(C)=O)cc4)c3c2)o1
InChIInChI=1S/C20H16O2S2/c1-13-3-9-19(22-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3
InChIKeyBLIDTQXUCVVXAD-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.87
Rot. Bonds3

About 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan

2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan (PubChem CID 45482691) has the molecular formula C20H16O2S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan.

Molecular Properties

Compound Name2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan
PubChem CID45482691
Molecular FormulaC20H16O2S2
Molecular Weight352.48 g/mol
Exact Mass352.06
IUPAC Name2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan
SMILESCc1ccc(-c2ccc3scc(-c4ccc(S(C)=O)cc4)c3c2)o1
InChIInChI=1S/C20H16O2S2/c1-13-3-9-19(22-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3
InChIKeyBLIDTQXUCVVXAD-UHFFFAOYSA-N
XLogP5.87
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan?
The IUPAC name of 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan (CID 45482691) is 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan.
What is the SMILES notation for 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan?
The canonical SMILES for 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan is Cc1ccc(-c2ccc3scc(-c4ccc(S(C)=O)cc4)c3c2)o1.
What is the InChIKey of 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan?
The InChIKey is BLIDTQXUCVVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S2/c1-13-3-9-19(22-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3.
What are the key properties of 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan?
2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan has a molecular weight of 352.48 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(4-methylsulfinylphenyl)-1-benzothiophen-5-yl]furan is sourced from PubChem (CID 45482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).