2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one

C13H8OS2 — CID 692138

IUPAC2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1C(=Cc2cccs2)Sc2ccccc21
InChIInChI=1S/C13H8OS2/c14-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-15-9/h1-8H
InChIKeyQXTHPKYWGFIJDZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP4.08
Rot. Bonds1

About 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one

2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one (PubChem CID 692138) has the molecular formula C13H8OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one
PubChem CID692138
Molecular FormulaC13H8OS2
Molecular Weight244.34 g/mol
Exact Mass244.00
IUPAC Name2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1C(=Cc2cccs2)Sc2ccccc21
InChIInChI=1S/C13H8OS2/c14-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-15-9/h1-8H
InChIKeyQXTHPKYWGFIJDZ-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1150660
(2Z)-2-(pyridin-2-ylmethylidene)-1-benzothiophen-3-one
CID 155262579
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
(2Z)-2-(thiophen-2-ylmethylidene)-1H-indol-3-one
CID 6056450
9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one
CID 71424442
(2Z)-2-[(2-hydroxy-5-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 786572
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one
CID 72639468
2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one
CID 70573372
2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1-benzothiophen-3-one
CID 2859345

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one?
The IUPAC name of 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one (CID 692138) is 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one.
What is the SMILES notation for 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one?
The canonical SMILES for 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one is O=C1C(=Cc2cccs2)Sc2ccccc21.
What is the InChIKey of 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one?
The InChIKey is QXTHPKYWGFIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS2/c14-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-15-9/h1-8H.
What are the key properties of 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one?
2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one has a molecular weight of 244.34 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 692138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).