[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate

C17H14O4S — CID 6315105

IUPAC[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
InChIInChI=1S/C17H14O4S/c1-10(2)17(19)20-11-5-6-13-14(8-11)21-15(16(13)18)9-12-4-3-7-22-12/h3-10H,1-2H3/b15-9-
InChIKeyAFIIIWWMMLMPKG-DHDCSXOGSA-N
MW314.36 g/mol
LogP3.93
Rot. Bonds3

About [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate

[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate (PubChem CID 6315105) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
PubChem CID6315105
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
InChIInChI=1S/C17H14O4S/c1-10(2)17(19)20-11-5-6-13-14(8-11)21-15(16(13)18)9-12-4-3-7-22-12/h3-10H,1-2H3/b15-9-
InChIKeyAFIIIWWMMLMPKG-DHDCSXOGSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 4299928
methyl (2R)-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 2003927
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
CID 4297532
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 97263072
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 6317829

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate?
The IUPAC name of [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate (CID 6315105) is [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate?
The canonical SMILES for [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O.
What is the InChIKey of [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate?
The InChIKey is AFIIIWWMMLMPKG-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14O4S/c1-10(2)17(19)20-11-5-6-13-14(8-11)21-15(16(13)18)9-12-4-3-7-22-12/h3-10H,1-2H3/b15-9-.
What are the key properties of [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate?
[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate has a molecular weight of 314.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate is sourced from PubChem (CID 6315105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).