methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate

C17H15ClF3NO2S — CID 132534295

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H15ClF3NO2S/c1-24-16(23)15(11-4-2-3-5-12(11)18)22-7-6-13-10(9-22)8-14(25-13)17(19,20)21/h2-5,8,15H,6-7,9H2,1H3/t15-/m0/s1
InChIKeyAYQULTZCOGCVGW-HNNXBMFYSA-N
MW389.83 g/mol
LogP4.69
Rot. Bonds3

About methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate (PubChem CID 132534295) has the molecular formula C17H15ClF3NO2S and a molecular weight of 389.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
PubChem CID132534295
Molecular FormulaC17H15ClF3NO2S
Molecular Weight389.83 g/mol
Exact Mass389.05
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H15ClF3NO2S/c1-24-16(23)15(11-4-2-3-5-12(11)18)22-7-6-13-10(9-22)8-14(25-13)17(19,20)21/h2-5,8,15H,6-7,9H2,1H3/t15-/m0/s1
InChIKeyAYQULTZCOGCVGW-HNNXBMFYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate with MolForge

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Related Compounds

Clopidogrel
CID 60606
Clopidogrel Bisulfate
CID 115366
(RS)-Clopidogrel
CID 2806
2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid
CID 4129546
2-Oxo-clopidogrel
CID 56848893
Clopidogrel Hydrochloride
CID 9798860
(+-)-Clopidogrel bisulfate
CID 16757820
Clopidogrel carboxylic acid
CID 9861403
Clopidogrel Besylate
CID 9847991
Clopidogrel hydrobromide
CID 11304210
(R)-Clopidogrel
CID 667556
Plavix
CID 24883467

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate (CID 132534295) is methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(C(F)(F)F)cc2C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The InChIKey is AYQULTZCOGCVGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2S/c1-24-16(23)15(11-4-2-3-5-12(11)18)22-7-6-13-10(9-22)8-14(25-13)17(19,20)21/h2-5,8,15H,6-7,9H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate has a molecular weight of 389.83 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate is sourced from PubChem (CID 132534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).