N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine

C23H22FN3O2S — CID 70847056

IUPACN-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)nc1
InChIInChI=1S/C23H22FN3O2S/c1-15-3-6-20(17(24)11-15)29-21-7-8-26-19-12-22(30-23(19)21)18-5-4-16(14-27-18)13-25-9-10-28-2/h3-8,11-12,14,25H,9-10,13H2,1-2H3
InChIKeyGTACBOFBNHFBAH-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.33
Rot. Bonds8

About N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine

N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine (PubChem CID 70847056) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine
PubChem CID70847056
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)nc1
InChIInChI=1S/C23H22FN3O2S/c1-15-3-6-20(17(24)11-15)29-21-7-8-26-19-12-22(30-23(19)21)18-5-4-16(14-27-18)13-25-9-10-28-2/h3-8,11-12,14,25H,9-10,13H2,1-2H3
InChIKeyGTACBOFBNHFBAH-UHFFFAOYSA-N
XLogP5.33
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine (CID 70847056) is N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)nc1.
What is the InChIKey of N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine?
The InChIKey is GTACBOFBNHFBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-15-3-6-20(17(24)11-15)29-21-7-8-26-19-12-22(30-23(19)21)18-5-4-16(14-27-18)13-25-9-10-28-2/h3-8,11-12,14,25H,9-10,13H2,1-2H3.
What are the key properties of N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine?
N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine has a molecular weight of 423.51 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 70847056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).