2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol

C24H20O3S — CID 141409052

IUPAC2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
SMILESC=CCc1ccc(Oc2c(-c3ccc(OC)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H20O3S/c1-3-4-16-5-10-20(11-6-16)27-23-21-14-9-18(25)15-22(21)28-24(23)17-7-12-19(26-2)13-8-17/h3,5-15,25H,1,4H2,2H3
InChIKeyQXPYEWGDMBHBMH-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.80
Rot. Bonds6

About 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol

2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol (PubChem CID 141409052) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
PubChem CID141409052
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
SMILESC=CCc1ccc(Oc2c(-c3ccc(OC)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H20O3S/c1-3-4-16-5-10-20(11-6-16)27-23-21-14-9-18(25)15-22(21)28-24(23)17-7-12-19(26-2)13-8-17/h3,5-15,25H,1,4H2,2H3
InChIKeyQXPYEWGDMBHBMH-UHFFFAOYSA-N
XLogP6.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
4-(4-prop-2-enylphenoxy)phenol
CID 141330239
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
CID 135278449
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
CID 154041550
[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]methanol
CID 86730671
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
CID 135261867

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol (CID 141409052) is 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol is C=CCc1ccc(Oc2c(-c3ccc(OC)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol?
The InChIKey is QXPYEWGDMBHBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-3-4-16-5-10-20(11-6-16)27-23-21-14-9-18(25)15-22(21)28-24(23)17-7-12-19(26-2)13-8-17/h3,5-15,25H,1,4H2,2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol?
2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol has a molecular weight of 388.49 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol is sourced from PubChem (CID 141409052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).