3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide

C34H33FN4O3S — CID 58207756

About 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide

3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide (PubChem CID 58207756) has the molecular formula C34H33FN4O3S and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide
• PubChem CID: 58207756
• Molecular Formula: C34H33FN4O3S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.23
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C34H33FN4O3S/c1-4-13-36-20-24-8-10-28(38-21-24)32-19-29-33(43-32)31(12-14-37-29)42-30-11-9-23(18-27(30)35)17-26(40)16-22-6-5-7-25(15-22)34(41)39(2)3/h5-12,14-15,18-19,21,36H,4,13,16-17,20H2,1-3H3
• InChIKey: RDMSJQCZAOPKQX-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.85
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 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide (CID 58207756) is 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

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

What is the InChIKey of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

The InChIKey is RDMSJQCZAOPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O3S/c1-4-13-36-20-24-8-10-28(38-21-24)32-19-29-33(43-32)31(12-14-37-29)42-30-11-9-23(18-27(30)35)17-26(40)16-22-6-5-7-25(15-22)34(41)39(2)3/h5-12,14-15,18-19,21,36H,4,13,16-17,20H2,1-3H3.

What are the key properties of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide?

3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide has a molecular weight of 596.73 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58207756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).