[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate

C18H16O4S — CID 5264094

IUPAC[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc1cccs1)C2=O
InChIInChI=1S/C18H16O4S/c1-18(2,3)17(20)21-11-6-7-13-14(9-11)22-15(16(13)19)10-12-5-4-8-23-12/h4-10H,1-3H3
InChIKeyLKISWPZFGFATJC-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.32
Rot. Bonds2

About [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate

[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate (PubChem CID 5264094) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
PubChem CID5264094
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc1cccs1)C2=O
InChIInChI=1S/C18H16O4S/c1-18(2,3)17(20)21-11-6-7-13-14(9-11)22-15(16(13)19)10-12-5-4-8-23-12/h4-10H,1-3H3
InChIKeyLKISWPZFGFATJC-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.32
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

[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
CID 6315105
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
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
2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
CID 4297532
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 6317829

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate (CID 5264094) is [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc1cccs1)C2=O.
What is the InChIKey of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The InChIKey is LKISWPZFGFATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-18(2,3)17(20)21-11-6-7-13-14(9-11)22-15(16(13)19)10-12-5-4-8-23-12/h4-10H,1-3H3.
What are the key properties of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate has a molecular weight of 328.39 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 5264094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).