4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid

C22H17F3N4O4S — CID 18760168

IUPAC4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESNc1nc2ccccc2c2c1ncn2CCOCC#Cc1csc(C=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N4O2S.C2HF3O2/c21-20-18-19(16-5-1-2-6-17(16)23-20)24(13-22-18)7-9-26-8-3-4-14-10-15(11-25)27-12-14;3-2(4,5)1(6)7/h1-2,5-6,10-13H,7-9H2,(H2,21,23);(H,6,7)
InChIKeyBKTFTSMCPPQHRZ-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.74
Rot. Bonds5

About 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid

4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 18760168) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID18760168
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESNc1nc2ccccc2c2c1ncn2CCOCC#Cc1csc(C=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N4O2S.C2HF3O2/c21-20-18-19(16-5-1-2-6-17(16)23-20)24(13-22-18)7-9-26-8-3-4-14-10-15(11-25)27-12-14;3-2(4,5)1(6)7/h1-2,5-6,10-13H,7-9H2,(H2,21,23);(H,6,7)
InChIKeyBKTFTSMCPPQHRZ-UHFFFAOYSA-N
XLogP3.74
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid (CID 18760168) is 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid is Nc1nc2ccccc2c2c1ncn2CCOCC#Cc1csc(C=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is BKTFTSMCPPQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S.C2HF3O2/c21-20-18-19(16-5-1-2-6-17(16)23-20)24(13-22-18)7-9-26-8-3-4-14-10-15(11-25)27-12-14;3-2(4,5)1(6)7/h1-2,5-6,10-13H,7-9H2,(H2,21,23);(H,6,7).
What are the key properties of 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid?
4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 490.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18760168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).