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

C29H27FN4O2S2 — CID 58207730

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

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one (PubChem CID 58207730) has the molecular formula C29H27FN4O2S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)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-(4-methyl-1,3-thiazol-2-yl)propan-2-one
• PubChem CID: 58207730
• Molecular Formula: C29H27FN4O2S2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.16
• IUPAC Name: 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5nc(C)cs5)cc4F)c3s2)nc1
• InChI: InChI=1S/C29H27FN4O2S2/c1-3-9-31-15-20-4-6-23(33-16-20)27-14-24-29(38-27)26(8-10-32-24)36-25-7-5-19(12-22(25)30)11-21(35)13-28-34-18(2)17-37-28/h4-8,10,12,14,16-17,31H,3,9,11,13,15H2,1-2H3
• InChIKey: DGSDGMXELCOROU-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methyl-1,3-thiazol-2-yl)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-(4-methyl-1,3-thiazol-2-yl)propan-2-one (CID 58207730) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)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-(4-methyl-1,3-thiazol-2-yl)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-(4-methyl-1,3-thiazol-2-yl)propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5nc(C)cs5)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-(4-methyl-1,3-thiazol-2-yl)propan-2-one?

The InChIKey is DGSDGMXELCOROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2S2/c1-3-9-31-15-20-4-6-23(33-16-20)27-14-24-29(38-27)26(8-10-32-24)36-25-7-5-19(12-22(25)30)11-21(35)13-28-34-18(2)17-37-28/h4-8,10,12,14,16-17,31H,3,9,11,13,15H2,1-2H3.

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

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one has a molecular weight of 546.69 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methyl-1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58207730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).