[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

C21H13BrO4S — CID 3901208

IUPAC[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCc1ccsc1C=C1Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C21H13BrO4S/c1-12-8-9-27-19(12)11-18-20(23)16-7-6-15(10-17(16)26-18)25-21(24)13-2-4-14(22)5-3-13/h2-11H,1H3
InChIKeyXKAPBHMAWFSKNQ-UHFFFAOYSA-N
MW441.30 g/mol
LogP5.65
Rot. Bonds3

About [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 3901208) has the molecular formula C21H13BrO4S and a molecular weight of 441.30 g/mol. Its IUPAC name is [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
PubChem CID3901208
Molecular FormulaC21H13BrO4S
Molecular Weight441.30 g/mol
Exact Mass439.97
IUPAC Name[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCc1ccsc1C=C1Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C21H13BrO4S/c1-12-8-9-27-19(12)11-18-20(23)16-7-6-15(10-17(16)26-18)25-21(24)13-2-4-14(22)5-3-13/h2-11H,1H3
InChIKeyXKAPBHMAWFSKNQ-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.30
LogP ≤ 55.65
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

[(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2025162
[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2007971
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6520060
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 5264446
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5423639
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2005906

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The IUPAC name of [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (CID 3901208) is [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.
What is the SMILES notation for [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The canonical SMILES for [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is Cc1ccsc1C=C1Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2C1=O.
What is the InChIKey of [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The InChIKey is XKAPBHMAWFSKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO4S/c1-12-8-9-27-19(12)11-18-20(23)16-7-6-15(10-17(16)26-18)25-21(24)13-2-4-14(22)5-3-13/h2-11H,1H3.
What are the key properties of [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 441.30 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 3901208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).