Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
Basic information
- CAS
172998-60-6- Standard SMILES
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1- InChIKey
QMPGAEJMXZSJEF-UHFFFAOYSA-N- Molecular formula
- C20H24ClNO2S2
- Average molar mass
- 410 g/mol
- Monoisotopic mass
- 409.093699
Names & identifiers
- Preferred name
- Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
- IUPAC
- 2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate
Names & synonyms
172998-60-6Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl esterNSC648360UC71(1-isopropyl-2-methyl-propyl) 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoateBenzoic acid, 2-chloro-5-[[(3-methyl-2-thienyl)thioxomethyl]amino]-, 2-methyl-1-(1-methylethyl)propyl esterCHEMBL100555DTXSID00169489NSC-6483602,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoateNCI60_016775Benzoic acid, 2,2-dimethyl-3-pentyl ester
Show more names
2-Chloro-5-{[1-(3-methyl-thiophen-2-yl)-methanethioyl]-amino}-benzoic acid, 1-isopropyl-2-methyl-propyl ester
Database identifiers
- CAS
172998-60-6- PubChem CID
- 3000898
- DTXSID
DTXSID00169489- ChEMBL
CHEMBL100555
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 98.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 492
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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