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

C22H16O4S — CID 2024877

IUPAC(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESCc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C22H16O4S/c1-14-9-10-27-21(14)12-20-22(24)17-8-7-16(11-19(17)26-20)25-13-18(23)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b20-12-
InChIKeyGYVNTTBOBVPMDM-NDENLUEZSA-N
MW376.43 g/mol
LogP4.93
Rot. Bonds5

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

(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (PubChem CID 2024877) has the molecular formula C22H16O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
PubChem CID2024877
Molecular FormulaC22H16O4S
Molecular Weight376.43 g/mol
Exact Mass376.08
IUPAC Name(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESCc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C22H16O4S/c1-14-9-10-27-21(14)12-20-22(24)17-8-7-16(11-19(17)26-20)25-13-18(23)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b20-12-
InChIKeyGYVNTTBOBVPMDM-NDENLUEZSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (CID 2024877) is (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is Cc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O.
What is the InChIKey of (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The InChIKey is GYVNTTBOBVPMDM-NDENLUEZSA-N. The full InChI is InChI=1S/C22H16O4S/c1-14-9-10-27-21(14)12-20-22(24)17-8-7-16(11-19(17)26-20)25-13-18(23)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b20-12-.
What are the key properties of (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one has a molecular weight of 376.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-methylthiophen-2-yl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is sourced from PubChem (CID 2024877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).