4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol

C22H18O2S2 — CID 25058332

IUPAC4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol
SMILESCOc1ccc2sc(-c3ccc(SC)cc3)c(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C22H18O2S2/c1-24-17-9-12-20-19(13-17)21(14-3-7-16(23)8-4-14)22(26-20)15-5-10-18(25-2)11-6-15/h3-13,23H,1-2H3
InChIKeyALUAIUOWXSRNSF-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.67
Rot. Bonds4

About 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol

4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol (PubChem CID 25058332) has the molecular formula C22H18O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol.

Molecular Properties

Compound Name4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol
PubChem CID25058332
Molecular FormulaC22H18O2S2
Molecular Weight378.52 g/mol
Exact Mass378.07
IUPAC Name4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol
SMILESCOc1ccc2sc(-c3ccc(SC)cc3)c(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C22H18O2S2/c1-24-17-9-12-20-19(13-17)21(14-3-7-16(23)8-4-14)22(26-20)15-5-10-18(25-2)11-6-15/h3-13,23H,1-2H3
InChIKeyALUAIUOWXSRNSF-UHFFFAOYSA-N
XLogP6.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol?
The IUPAC name of 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol (CID 25058332) is 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol.
What is the SMILES notation for 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol?
The canonical SMILES for 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol is COc1ccc2sc(-c3ccc(SC)cc3)c(-c3ccc(O)cc3)c2c1.
What is the InChIKey of 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol?
The InChIKey is ALUAIUOWXSRNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2S2/c1-24-17-9-12-20-19(13-17)21(14-3-7-16(23)8-4-14)22(26-20)15-5-10-18(25-2)11-6-15/h3-13,23H,1-2H3.
What are the key properties of 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol?
4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol has a molecular weight of 378.52 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]phenol is sourced from PubChem (CID 25058332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).