[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

C21H14O4S — CID 2007971

IUPAC[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
SMILESCc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C21H14O4S/c1-13-9-10-26-19(13)12-18-20(22)16-8-7-15(11-17(16)25-18)24-21(23)14-5-3-2-4-6-14/h2-12H,1H3/b18-12-
InChIKeyKGBZLZVVHCYEAN-PDGQHHTCSA-N
MW362.41 g/mol
LogP4.89
Rot. Bonds3

About [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate (PubChem CID 2007971) has the molecular formula C21H14O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
PubChem CID2007971
Molecular FormulaC21H14O4S
Molecular Weight362.41 g/mol
Exact Mass362.06
IUPAC Name[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
SMILESCc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccccc3)ccc2C1=O
InChIInChI=1S/C21H14O4S/c1-13-9-10-26-19(13)12-18-20(22)16-8-7-15(11-17(16)25-18)24-21(23)14-5-3-2-4-6-14/h2-12H,1H3/b18-12-
InChIKeyKGBZLZVVHCYEAN-PDGQHHTCSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.89
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
[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 3901208
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5423639
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6520060
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6517815
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
CID 2024606
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The IUPAC name of [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate (CID 2007971) is [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate is Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccccc3)ccc2C1=O.
What is the InChIKey of [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The InChIKey is KGBZLZVVHCYEAN-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H14O4S/c1-13-9-10-26-19(13)12-18-20(22)16-8-7-15(11-17(16)25-18)24-21(23)14-5-3-2-4-6-14/h2-12H,1H3/b18-12-.
What are the key properties of [(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate has a molecular weight of 362.41 g/mol, XLogP of 4.89, 3 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]-3-oxo-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 2007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).