4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol

C21H16O2S — CID 25058310

IUPAC4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H16O2S/c1-23-17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)24-21/h2-13,22H,1H3
InChIKeyBIFMXJBRWDNSAA-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.95
Rot. Bonds3

About 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol

4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol (PubChem CID 25058310) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol
PubChem CID25058310
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol
SMILESCOc1ccc(-c2sc3ccccc3c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H16O2S/c1-23-17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)24-21/h2-13,22H,1H3
InChIKeyBIFMXJBRWDNSAA-UHFFFAOYSA-N
XLogP5.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol?
The IUPAC name of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol (CID 25058310) is 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol is COc1ccc(-c2sc3ccccc3c2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol?
The InChIKey is BIFMXJBRWDNSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2S/c1-23-17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)24-21/h2-13,22H,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol?
4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol has a molecular weight of 332.42 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenol is sourced from PubChem (CID 25058310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).