(2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

C15H12O3S — CID 940040

IUPAC(2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O
InChIInChI=1S/C15H12O3S/c1-9-5-6-19-14(9)8-13-15(16)11-4-3-10(17-2)7-12(11)18-13/h3-8H,1-2H3/b13-8-
InChIKeyMVUPMRNRHOXJLE-JYRVWZFOSA-N
MW272.32 g/mol
LogP3.68
Rot. Bonds2

About (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 940040) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
PubChem CID940040
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name(2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O
InChIInChI=1S/C15H12O3S/c1-9-5-6-19-14(9)8-13-15(16)11-4-3-10(17-2)7-12(11)18-13/h3-8H,1-2H3/b13-8-
InChIKeyMVUPMRNRHOXJLE-JYRVWZFOSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (CID 940040) is (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O.
What is the InChIKey of (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is MVUPMRNRHOXJLE-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H12O3S/c1-9-5-6-19-14(9)8-13-15(16)11-4-3-10(17-2)7-12(11)18-13/h3-8H,1-2H3/b13-8-.
What are the key properties of (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
(2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 272.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methoxy-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 940040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).