N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine

C23H22FN3OS — CID 71286351

IUPACN-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)nc1
InChIInChI=1S/C23H22FN3OS/c1-3-9-25-13-16-5-6-18(27-14-16)22-12-19-23(29-22)21(8-10-26-19)28-20-7-4-15(2)11-17(20)24/h4-8,10-12,14,25H,3,9,13H2,1-2H3
InChIKeyJHCYYVWPFRWAIJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP6.10
Rot. Bonds7

About N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine

N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 71286351) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine
PubChem CID71286351
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC NameN-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)nc1
InChIInChI=1S/C23H22FN3OS/c1-3-9-25-13-16-5-6-18(27-14-16)22-12-19-23(29-22)21(8-10-26-19)28-20-7-4-15(2)11-17(20)24/h4-8,10-12,14,25H,3,9,13H2,1-2H3
InChIKeyJHCYYVWPFRWAIJ-UHFFFAOYSA-N
XLogP6.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]propan-1-amine?
The IUPAC name of N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine (CID 71286351) is N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(-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]propan-1-amine?
The InChIKey is JHCYYVWPFRWAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-3-9-25-13-16-5-6-18(27-14-16)22-12-19-23(29-22)21(8-10-26-19)28-20-7-4-15(2)11-17(20)24/h4-8,10-12,14,25H,3,9,13H2,1-2H3.
What are the key properties of N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine?
N-[[6-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 407.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]propan-1-amine is sourced from PubChem (CID 71286351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).