methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate

C18H14O4S — CID 805813

IUPACmethyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14O4S/c1-21-17(19)11-22-13-8-6-12(7-9-13)10-16-18(20)14-4-2-3-5-15(14)23-16/h2-10H,11H2,1H3/b16-10-
InChIKeyRFJRLDAEMNYQIX-YBEGLDIGSA-N
MW326.37 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate

methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate (PubChem CID 805813) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate
PubChem CID805813
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\Sc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14O4S/c1-21-17(19)11-22-13-8-6-12(7-9-13)10-16-18(20)14-4-2-3-5-15(14)23-16/h2-10H,11H2,1H3/b16-10-
InChIKeyRFJRLDAEMNYQIX-YBEGLDIGSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate (CID 805813) is methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2\Sc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate?
The InChIKey is RFJRLDAEMNYQIX-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14O4S/c1-21-17(19)11-22-13-8-6-12(7-9-13)10-16-18(20)14-4-2-3-5-15(14)23-16/h2-10H,11H2,1H3/b16-10-.
What are the key properties of methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate has a molecular weight of 326.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 805813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).