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S-Clopidogrel N-Methyl Impurity

CAT: 0572-TRC-C587290-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C587290-250MGSize:250 mg
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CAS Number
1346605-15-9
Synonyms
S-Clopidogrel N-Methyl Impurity; Benzeneacetic acid, 2-chloro-α-[methyl[2-(2-thienyl)ethyl]amino]-, methyl ester, (αS)- (ACI); Methyl (αS)-2-chloro-α-[methyl[2-(2-thienyl)ethyl]amino]benzeneacetate (ACI); (S)-Methyl 2-(2-chlorophenyl)-2-(methyl(2-(thiophen-2-yl)ethyl)amino)acetate; Methy
Hazard Statement
No Data Available
Smiles
COC(=O)[C@@H](N(C)CCc1cccs1)c2ccccc2Cl
Molecular Formula
C16 H18 Cl N O2 S
Molecular Weight
323.838
InChI
InChI=1S/C16H18ClNO2S/c1-18(10-9-12-6-5-11-21-12)15(16(19)20-2)13-7-3-4-8-14(13)17/h3-8,11,15H,9-10H2,1-2H3/t15-/m0/s1
Additionnal Information
IUPAC name: methyl (2S)-2-(2-chlorophenyl)-2-[methyl(2-thiophen-2-ylethyl)amino]acetate
Shipping Conditions
Room Temperature

Chemical Information

S-Clopidogrel N-Methyl Impurity
CAS Number1346605-15-9
PubChem CID71314960
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[methyl(2-thiophen-2-ylethyl)amino]acetate
Molecular FormulaC16H18ClNO2S
Molecular Weight323.8
XLogP4.2
Topological Polar Surface Area57.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity342
SMILES
CN(CCC1=CC=CS1)[C@@H](C2=CC=CC=C2Cl)C(=O)OC
InChI
InChI=1S/C16H18ClNO2S/c1-18(10-9-12-6-5-11-21-12)15(16(19)20-2)13-7-3-4-8-14(13)17/h3-8,11,15H,9-10H2,1-2H3/t15-/m0/s1
InChIKey
ABZKNRNOULMZHY-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of S-Clopidogrel N-Methyl Impurity
CAS: 1346605-15-9
CID: 71314960
Formula: C16H18ClNO2S
MW: 323.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.8
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass323.0746777
Monoisotopic Mass323.0746777
Topological Polar Surface Area57.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity342
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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