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Trans-clopidogrel-mp ethyl ester derivative

CAT: 0926-GDC38319-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-GDC38319-01Size:25 mg
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CAS Number
1331383-19-7
Smiles
CCOC (=O) C=C1CN (CCC1SCC (=O) C2=CC (=CC=C2) OC) C (C3=CC=CC=C3Cl) C (=O) OC
Molecular Formula
C27H30ClNO6S
Molecular Weight
532 g/mol
Controlled
No

Chemical Information

Methyl (2-chlorophenyl)[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-1-yl]acetate
CAS Number1331383-19-7
PubChem CID71314956
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
Molecular FormulaC27H30ClNO6S
Molecular Weight532.0
XLogP4.6
Topological Polar Surface Area107
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity792
SMILES
CCOC(=O)/C=C/1\CN(CCC1SCC(=O)C2=CC(=CC=C2)OC)C(C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C27H30ClNO6S/c1-4-35-25(31)15-19-16-29(26(27(32)34-3)21-10-5-6-11-22(21)28)13-12-24(19)36-17-23(30)18-8-7-9-20(14-18)33-2/h5-11,14-15,24,26H,4,12-13,16-17H2,1-3H3/b19-15+
InChIKey
PPIXPNIXZHUBJO-XDJHFCHBSA-N
Chemical Structure
2D Structure
2D structure of Methyl (2-chlorophenyl)[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-1-yl]acetate
CAS: 1331383-19-7
CID: 71314956
Formula: C27H30ClNO6S
MW: 532.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.0
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass531.1482365
Monoisotopic Mass531.1482365
Topological Polar Surface Area107 Ų
Heavy Atom Count36
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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