4-Amino-5-benzoyl-2-[(4-chlorobenzyl)sulfanyl]-3-thiophenecarbonitrile
Basic information
- CAS
478081-60-6- Standard SMILES
N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N- InChIKey
IQXWIEVGTRJIMO-UHFFFAOYSA-N- Molecular formula
- C19H13ClN2OS2
- Average molar mass
- 384.9 g/mol
- Monoisotopic mass
- 384.0157831
Names & identifiers
- Preferred name
- 4-Amino-5-benzoyl-2-[(4-chlorobenzyl)sulfanyl]-3-thiophenecarbonitrile
- IUPAC
- 4-amino-5-benzoyl-2-[(4-chlorophenyl)methylsulfanyl]thiophene-3-carbonitrile
- English name
- 4-Amino-5-benzoyl-2-[(4-chlorobenzyl)sulfanyl]-3-thiophenecarbonitrile
- Molecular formula
- C19H13ClN2OS2
- Molecular weight
- 384.9
Names & synonyms
478081-60-64-amino-5-benzoyl-2-[(4-chlorobenzyl)sulfanyl]-3-thiophenecarbonitrile4-amino-5-benzoyl-2-{[(4-chlorophenyl)methyl]sulfanyl}thiophene-3-carbonitrile4-amino-5-benzoyl-2-[(4-chlorophenyl)methylsulfanyl]thiophene-3-carbonitrileSMR000125963Bionet1_003719MLS000540905CHEMBL1370954HMS579F21DTXSID501145612HMS2311H09MFCD02082265
Show more names
3-Thiophenecarbonitrile, 4-amino-5-benzoyl-2-[[(4-chlorophenyl)methyl]thio]-
AKOS0051017228P-392S4-Amino-5-benzoyl-2-((4-chlorobenzyl)thio)thiophene-3-carbonitrile4-Amino-5-benzoyl-2-[[(4-chlorophenyl)methyl]thio]-3-thiophenecarbonitrile
Database identifiers
- CAS
478081-60-6- PubChem CID
- 1488089
- DTXSID
DTXSID501145612- ChEMBL
CHEMBL1370954
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 509
Physicochemical properties
- Boiling point
- 643.2 · 643.2±55.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- -2.86 · -2.86±0.18(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…