1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one

C32H30FN3O2S — CID 58207644

About 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one (PubChem CID 58207644) has the molecular formula C32H30FN3O2S and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one
• PubChem CID: 58207644
• Molecular Formula: C32H30FN3O2S
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.20
• IUPAC Name: 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C32H30FN3O2S/c1-3-12-34-19-24-7-9-27(36-20-24)31-18-28-32(39-31)30(11-13-35-28)38-29-10-8-23(17-26(29)33)16-25(37)15-22-6-4-5-21(2)14-22/h4-11,13-14,17-18,20,34H,3,12,15-16,19H2,1-2H3
• InChIKey: BBPYTERBFDQPFE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one (CID 58207644) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C)c5)cc4F)c3s2)nc1.

What is the InChIKey of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one?

The InChIKey is BBPYTERBFDQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O2S/c1-3-12-34-19-24-7-9-27(36-20-24)31-18-28-32(39-31)30(11-13-35-28)38-29-10-8-23(17-26(29)33)16-25(37)15-22-6-4-5-21(2)14-22/h4-11,13-14,17-18,20,34H,3,12,15-16,19H2,1-2H3.

What are the key properties of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one?

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one has a molecular weight of 539.68 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 58207644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).