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

C31H31FN4O2S — CID 58207648

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

1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one (PubChem CID 58207648) has the molecular formula C31H31FN4O2S and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one
• PubChem CID: 58207648
• Molecular Formula: C31H31FN4O2S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one
• SMILES: CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(C)cc5)cc4F)c3s2)n1C
• InChI: InChI=1S/C31H31FN4O2S/c1-4-12-33-18-23-19-35-31(36(23)3)29-17-26-30(39-29)28(11-13-34-26)38-27-10-9-22(16-25(27)32)15-24(37)14-21-7-5-20(2)6-8-21/h5-11,13,16-17,19,33H,4,12,14-15,18H2,1-3H3
• InChIKey: DNKZKOPNWOSIEI-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one (CID 58207648) is 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one.

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

The canonical SMILES for 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one is CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(C)cc5)cc4F)c3s2)n1C.

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

The InChIKey is DNKZKOPNWOSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2S/c1-4-12-33-18-23-19-35-31(36(23)3)29-17-26-30(39-29)28(11-13-34-26)38-27-10-9-22(16-25(27)32)15-24(37)14-21-7-5-20(2)6-8-21/h5-11,13,16-17,19,33H,4,12,14-15,18H2,1-3H3.

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

1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 542.68 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 58207648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).