methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate

C23H17NO5S — CID 154041550

IUPACmethyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIInChI=1S/C23H17NO5S/c1-28-21(27)11-5-15-4-9-18(13-24-15)29-22-19-10-8-17(26)12-20(19)30-23(22)14-2-6-16(25)7-3-14/h2-13,25-26H,1H3
InChIKeyXTIRKOCQQCPFDZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.35
Rot. Bonds5

About methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate

methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate (PubChem CID 154041550) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
PubChem CID154041550
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC Namemethyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIInChI=1S/C23H17NO5S/c1-28-21(27)11-5-15-4-9-18(13-24-15)29-22-19-10-8-17(26)12-20(19)30-23(22)14-2-6-16(25)7-3-14/h2-13,25-26H,1H3
InChIKeyXTIRKOCQQCPFDZ-UHFFFAOYSA-N
XLogP5.35
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]methanol
CID 86730671
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoate
CID 158614067
(E)-3-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322700
2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
CID 141409052
3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123281381
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide
CID 78323953
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate (CID 154041550) is methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate is COC(=O)C=Cc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1.
What is the InChIKey of methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate?
The InChIKey is XTIRKOCQQCPFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S/c1-28-21(27)11-5-15-4-9-18(13-24-15)29-22-19-10-8-17(26)12-20(19)30-23(22)14-2-6-16(25)7-3-14/h2-13,25-26H,1H3.
What are the key properties of methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate?
methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate has a molecular weight of 419.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 154041550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).