Basic information
- CAS
340310-25-0- Standard SMILES
Cc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C(=O)NC2=S)c1- InChIKey
XQSRTGXRBMVFND-UHFFFAOYSA-N- Molecular formula
- C27H24N4O2S2
- Average molar mass
- 500.6 g/mol
- Monoisotopic mass
- 500.13406837
Names & identifiers
- Preferred name
- 2-[2,5-Dimethyl-3-[[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- IUPAC
- 2-[2,5-dimethyl-3-[[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- English name
- 2-(2,5-dimethyl-3-{(E)-[1-(3-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- Molecular formula
- C27H24N4O2S2
- Molecular weight
- 500.64
Names & synonyms
Benzo[b]thiophene-3-carbonitrile, 2-[2,5-dimethyl-3-[[tetrahydro-1-(3-methylphenyl)-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene]methyl]-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-2-(2,5-dimethyl-3-{(E)-[1-(3-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Database identifiers
- CAS
340310-25-0- PubChem CID
- 992862
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 973
Physicochemical properties
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 6.14 · 6.14±0.20(Predicted)
Chemistry & industry
Suppliers4 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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