1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid

C21H26F3NO3S — CID 18797170

IUPAC1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid
SMILESCCCCN1CC=C(c2cc3cc(OCC)ccc3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25NOS.C2HF3O2/c1-3-5-10-20-11-8-15(9-12-20)19-14-16-13-17(21-4-2)6-7-18(16)22-19;3-2(4,5)1(6)7/h6-8,13-14H,3-5,9-12H2,1-2H3;(H,6,7)
InChIKeyQRILCZJKLIGZPM-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.82
Rot. Bonds6

About 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid

1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid (PubChem CID 18797170) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid
PubChem CID18797170
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid
SMILESCCCCN1CC=C(c2cc3cc(OCC)ccc3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25NOS.C2HF3O2/c1-3-5-10-20-11-8-15(9-12-20)19-14-16-13-17(21-4-2)6-7-18(16)22-19;3-2(4,5)1(6)7/h6-8,13-14H,3-5,9-12H2,1-2H3;(H,6,7)
InChIKeyQRILCZJKLIGZPM-UHFFFAOYSA-N
XLogP5.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid (CID 18797170) is 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid is CCCCN1CC=C(c2cc3cc(OCC)ccc3s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is QRILCZJKLIGZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS.C2HF3O2/c1-3-5-10-20-11-8-15(9-12-20)19-14-16-13-17(21-4-2)6-7-18(16)22-19;3-2(4,5)1(6)7/h6-8,13-14H,3-5,9-12H2,1-2H3;(H,6,7).
What are the key properties of 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid?
1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 429.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(5-ethoxy-1-benzothiophen-2-yl)-3,6-dihydro-2H-pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18797170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).