methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate

C27H24O6S — CID 140650512

IUPACmethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C27H24O6S/c1-17(15-25(28)32-4)18-5-11-21(12-6-18)33-26-23-14-13-22(31-3)16-24(23)34(29)27(26)19-7-9-20(30-2)10-8-19/h5-16H,1-4H3/b17-15+
InChIKeyGGIFSCSOFQNZCJ-BMRADRMJSA-N
MW476.55 g/mol
LogP5.31
Rot. Bonds7

About methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate

methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate (PubChem CID 140650512) has the molecular formula C27H24O6S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate
PubChem CID140650512
Molecular FormulaC27H24O6S
Molecular Weight476.55 g/mol
Exact Mass476.13
IUPAC Namemethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C27H24O6S/c1-17(15-25(28)32-4)18-5-11-21(12-6-18)33-26-23-14-13-22(31-3)16-24(23)34(29)27(26)19-7-9-20(30-2)10-8-19/h5-16H,1-4H3/b17-15+
InChIKeyGGIFSCSOFQNZCJ-BMRADRMJSA-N
XLogP5.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate with MolForge

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Related Compounds

(E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]-2-methylbut-2-enoic acid
CID 158276596
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
methyl (E)-3-phenylbut-2-enoate
CID 5354835
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
CID 140902716
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
(4-methoxyphenyl)-(5-oxodibenzothiophen-3-yl)methanone
CID 165129256
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate (CID 140650512) is methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate?
The InChIKey is GGIFSCSOFQNZCJ-BMRADRMJSA-N. The full InChI is InChI=1S/C27H24O6S/c1-17(15-25(28)32-4)18-5-11-21(12-6-18)33-26-23-14-13-22(31-3)16-24(23)34(29)27(26)19-7-9-20(30-2)10-8-19/h5-16H,1-4H3/b17-15+.
What are the key properties of methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate?
methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate has a molecular weight of 476.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoate is sourced from PubChem (CID 140650512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).