2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene

C22H18OS2 — CID 156602543

IUPAC2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H18OS2/c1-23-17-11-7-16(8-12-17)22-21(15-9-13-18(24-2)14-10-15)19-5-3-4-6-20(19)25-22/h3-14H,1-2H3
InChIKeyIDXKTABVSVIOJN-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.97
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene

2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene (PubChem CID 156602543) has the molecular formula C22H18OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene
PubChem CID156602543
Molecular FormulaC22H18OS2
Molecular Weight362.52 g/mol
Exact Mass362.08
IUPAC Name2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H18OS2/c1-23-17-11-7-16(8-12-17)22-21(15-9-13-18(24-2)14-10-15)19-5-3-4-6-20(19)25-22/h3-14H,1-2H3
InChIKeyIDXKTABVSVIOJN-UHFFFAOYSA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene?
The IUPAC name of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene (CID 156602543) is 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene is COc1ccc(-c2sc3ccccc3c2-c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene?
The InChIKey is IDXKTABVSVIOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18OS2/c1-23-17-11-7-16(8-12-17)22-21(15-9-13-18(24-2)14-10-15)19-5-3-4-6-20(19)25-22/h3-14H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene?
2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene has a molecular weight of 362.52 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-1-benzothiophene is sourced from PubChem (CID 156602543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).