6-Ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Basic information
- CAS
3263-31-8- Standard SMILES
CCOc1ccc2c(c1)SC(=C1Sc3cc(OCC)ccc3C1=O)C2=O- InChIKey
VMXWZRNWXZSSCE-UHFFFAOYSA-N- Molecular formula
- C20H16O4S2
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.04900133
Names & identifiers
- Preferred name
- 6-Ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
- IUPAC
- 6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
- English name
- 6-ethoxy-2-(6-ethoxy-3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one
- Molecular formula
- C20H16O4S2
- Molecular weight
- 384.47
Names & synonyms
6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-oneSCHEMBL4067532SCHEMBL30301081NS00048870BLUE 04BVat Orange RC.I.VATORANGE5Vat Orange 5Algol Orange RFAntinolo Orange RAmanthrene Orange RVat orange 5 (C.I. 73335)
Show more names
C.I.Vat Orange 5:C.I.73335Pigment organic indigo blue production thioindigo
Database identifiers
- CAS
3263-31-8- PubChem CID
- 18626
- DTXSID
DTXSID3062940
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 565
Physicochemical properties
- Boiling point
- 481.14 °C · 481.14°C (rough estimate)
- Density
- 1.3078 · 1.3078 (rough estimate)
- refractive index
- 1.436 · 1.4360 (estimate)
- FDA UNII
- 102 OGV839M · 102OGV839M
- EPA Substance Registry System
- -3 · Benzo[b]thiophen-3(2H)-one, 6-ethoxy-2-(6-ethoxy-3-oxobenzo[b]thien-2(3H)-ylidene)- (3263-31-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Preparation methods
Preparation6-Ethoxybenzo[b]thiophen-3(2H)-one oxidation, the raw material or by carboxy amide route (FIAT 764-PB5626) or by Herz chlorinated sulfur method (FIAT 764-PB25626) preparation.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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