Basic information
- CAS
172998-77-5- Standard SMILES
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C2CC2)c1- InChIKey
SQEXNUNPTRMKMI-UHFFFAOYSA-N- Molecular formula
- C18H18ClNO3S
- Average molar mass
- 363.9 g/mol
- Monoisotopic mass
- 363.0695923
Names & identifiers
- Preferred name
- 2-Chloro-5-((1-(2-methyl-furan-3-yl)methanethioyl)amino)benzoic acid, 1-cyclopropylethyl ester
- IUPAC
- 1-cyclopropylethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Names & synonyms
UC20NSC647024172998-77-5NSC 6470242-Chloro-5-((1-(2-methyl-furan-3-yl)methanethioyl)amino)benzoic acid, 1-cyclopropylethyl esterBenzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 1-cyclopropylethyl esterBenzoic acid, 2-chloro-5-[[(2-methyl-3-furanyl)thioxomethyl]amino]-, 1-cyclopropylethyl esterCHEMBL103814SCHEMBL29631543DTXSID109382641-cyclopropylethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoateNSC-647024
Show more names
NCI60_016247N-{4-Chloro-3-[(1-cyclopropylethoxy)carbonyl]phenyl}-2-methylfuran-3-carboximidothioic acid2-Chloro-5-{[1-(2-methyl-furan-3-yl)-methanethioyl]-amino}-benzoic acid, 1-cyclopropyl-ethyl ester
Database identifiers
- CAS
172998-77-5- PubChem CID
- 3000950
- DTXSID
DTXSID10938264- ChEMBL
CHEMBL103814
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 485
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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