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

C32H30ClFN4O3S — CID 123743796

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

3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride (PubChem CID 123743796) has the molecular formula C32H30ClFN4O3S and a molecular weight of 605.14 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]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride
• PubChem CID: 123743796
• Molecular Formula: C32H30ClFN4O3S
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.17
• IUPAC Name: 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1.Cl
• InChI: InChI=1S/C32H29FN4O3S.ClH/c1-2-11-35-18-22-6-8-26(37-19-22)30-17-27-31(41-30)29(10-12-36-27)40-28-9-7-21(16-25(28)33)15-24(38)14-20-4-3-5-23(13-20)32(34)39;/h3-10,12-13,16-17,19,35H,2,11,14-15,18H2,1H3,(H2,34,39);1H
• InChIKey: KQACPNODIKPVQE-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 107.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
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]benzamide;hydrochloride?

The IUPAC name of 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride (CID 123743796) is 3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride.

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]benzamide;hydrochloride?

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

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]benzamide;hydrochloride?

The InChIKey is KQACPNODIKPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S.ClH/c1-2-11-35-18-22-6-8-26(37-19-22)30-17-27-31(41-30)29(10-12-36-27)40-28-9-7-21(16-25(28)33)15-24(38)14-20-4-3-5-23(13-20)32(34)39;/h3-10,12-13,16-17,19,35H,2,11,14-15,18H2,1H3,(H2,34,39);1H.

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]benzamide;hydrochloride?

3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride has a molecular weight of 605.14 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 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]benzamide;hydrochloride is sourced from PubChem (CID 123743796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).