5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O4S — CID 154891723

IUPAC5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(CCN2CCc3sccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3S.2C2HF3O2/c1-2-16-6-8-17(9-7-16)10-11-18-5-3-15-14(13-18)4-12-19-15;2*3-2(4,5)1(6)7/h4,12H,2-3,5-11,13H2,1H3;2*(H,6,7)
InChIKeyACCWNSPAHTVYJW-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.01
Rot. Bonds4

About 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891723) has the molecular formula C19H27F6N3O4S and a molecular weight of 507.50 g/mol. Its IUPAC name is 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891723
Molecular FormulaC19H27F6N3O4S
Molecular Weight507.50 g/mol
Exact Mass507.16
IUPAC Name5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(CCN2CCc3sccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3S.2C2HF3O2/c1-2-16-6-8-17(9-7-16)10-11-18-5-3-15-14(13-18)4-12-19-15;2*3-2(4,5)1(6)7/h4,12H,2-3,5-11,13H2,1H3;2*(H,6,7)
InChIKeyACCWNSPAHTVYJW-UHFFFAOYSA-N
XLogP3.01
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 154891723) is 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(CCN2CCc3sccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ACCWNSPAHTVYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S.2C2HF3O2/c1-2-16-6-8-17(9-7-16)10-11-18-5-3-15-14(13-18)4-12-19-15;2*3-2(4,5)1(6)7/h4,12H,2-3,5-11,13H2,1H3;2*(H,6,7).
What are the key properties of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylpiperazin-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).