(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one

C14H10O2S — CID 56827924

IUPAC(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one
SMILESCc1ccc(/C=C2\C(=O)Oc3ccccc32)s1
InChIInChI=1S/C14H10O2S/c1-9-6-7-10(17-9)8-12-11-4-2-3-5-13(11)16-14(12)15/h2-8H,1H3/b12-8-
InChIKeyWEUQBYUWTGEAJP-WQLSENKSSA-N
MW242.30 g/mol
LogP3.52
Rot. Bonds1

About (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one

(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one (PubChem CID 56827924) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one
PubChem CID56827924
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one
SMILESCc1ccc(/C=C2\C(=O)Oc3ccccc32)s1
InChIInChI=1S/C14H10O2S/c1-9-6-7-10(17-9)8-12-11-4-2-3-5-13(11)16-14(12)15/h2-8H,1H3/b12-8-
InChIKeyWEUQBYUWTGEAJP-WQLSENKSSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one?
The IUPAC name of (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one (CID 56827924) is (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one.
What is the SMILES notation for (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one?
The canonical SMILES for (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one is Cc1ccc(/C=C2\C(=O)Oc3ccccc32)s1.
What is the InChIKey of (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one?
The InChIKey is WEUQBYUWTGEAJP-WQLSENKSSA-N. The full InChI is InChI=1S/C14H10O2S/c1-9-6-7-10(17-9)8-12-11-4-2-3-5-13(11)16-14(12)15/h2-8H,1H3/b12-8-.
What are the key properties of (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one?
(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one has a molecular weight of 242.30 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one is sourced from PubChem (CID 56827924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).