(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one

C13H8O4S — CID 117061012

IUPAC(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1/C(=C\c2ccco2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H8O4S/c14-13-10-5-1-2-6-11(10)18(15,16)12(13)8-9-4-3-7-17-9/h1-8H/b12-8+
InChIKeyBZECDRLNFVCTAJ-XYOKQWHBSA-N
MW260.27 g/mol
LogP2.29
Rot. Bonds1

About (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one

(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 117061012) has the molecular formula C13H8O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
PubChem CID117061012
Molecular FormulaC13H8O4S
Molecular Weight260.27 g/mol
Exact Mass260.01
IUPAC Name(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1/C(=C\c2ccco2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H8O4S/c14-13-10-5-1-2-6-11(10)18(15,16)12(13)8-9-4-3-7-17-9/h1-8H/b12-8+
InChIKeyBZECDRLNFVCTAJ-XYOKQWHBSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 91384916
4-(furan-2-ylmethylidene)isochromene-1,3-dione
CID 587564
1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
CID 91406597
2-(furan-2-ylmethylidene)-1H-indol-3-one
CID 677294
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one
CID 168736305
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
CID 11053341
3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
CID 717827
(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
CID 20617930
(2Z)-1-acetyl-2-(furan-2-ylmethylidene)indol-3-one
CID 20835396
(2S,3Z)-3-(furan-2-ylmethylidene)-2-phenylchromen-4-one
CID 838807
2,3-dibromo-1,1-dioxothiochromen-4-one
CID 12614496

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one (CID 117061012) is (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one is O=C1/C(=C\c2ccco2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is BZECDRLNFVCTAJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H8O4S/c14-13-10-5-1-2-6-11(10)18(15,16)12(13)8-9-4-3-7-17-9/h1-8H/b12-8+.
What are the key properties of (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one?
(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 260.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 117061012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).