[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate

C17H16F3NO2S — CID 46190273

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(c1ccccc1)N1CCc2sccc2C1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)16(22)23-11-14(12-4-2-1-3-5-12)21-8-6-15-13(10-21)7-9-24-15/h1-5,7,9,14H,6,8,10-11H2
InChIKeyWSRPEYVBFFICMS-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.95
Rot. Bonds4

About [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 46190273) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID46190273
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(c1ccccc1)N1CCc2sccc2C1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)16(22)23-11-14(12-4-2-1-3-5-12)21-8-6-15-13(10-21)7-9-24-15/h1-5,7,9,14H,6,8,10-11H2
InChIKeyWSRPEYVBFFICMS-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate (CID 46190273) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate is O=C(OCC(c1ccccc1)N1CCc2sccc2C1)C(F)(F)F.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is WSRPEYVBFFICMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c18-17(19,20)16(22)23-11-14(12-4-2-1-3-5-12)21-8-6-15-13(10-21)7-9-24-15/h1-5,7,9,14H,6,8,10-11H2.
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 355.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 46190273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).