Basic information
- CAS
14121-47-2- Standard SMILES
COCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34- InChIKey
GIEARNNTYXJWQQ-UHFFFAOYSA-N- Molecular formula
- C22H17NO3S
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.09291458
Names & identifiers
- Preferred name
- 2-(3-Methoxypropyl)-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione
- IUPAC
- 14-(3-methoxypropyl)-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
Names & synonyms
14121-47-22-(3-Methoxypropyl)-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione2-(3-methoxypropyl)-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione14-(3-methoxypropyl)-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dioneEINECS 237-974-3SCHEMBL4600442DTXSID60931028GIEARNNTYXJWQQ-UHFFFAOYSA-NNS000526322-(3-Methoxypropyl)-1H-benzo[3,4][2]benzothiopyrano[7,8,1-def]isoquinoline-1,3(2H)-dione
Database identifiers
- CAS
14121-47-2- PubChem CID
- 84209
- DTXSID
DTXSID60931028- EC Number
- 237-974-3
- Nikkaji
- J203.802A
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 610
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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