N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide

C27H24FN3O2S — CID 24983345

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide (PubChem CID 24983345) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
• PubChem CID: 24983345
• Molecular Formula: C27H24FN3O2S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.16
• IUPAC Name: N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
• SMILES: CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4)cc3F)c2s1
• InChI: InChI=1S/C27H24FN3O2S/c1-3-31(4-2)16-8-11-21-18-23-26(34-21)25(14-15-29-23)33-24-13-12-20(17-22(24)28)30-27(32)19-9-6-5-7-10-19/h5-7,9-10,12-15,17-18H,3-4,16H2,1-2H3,(H,30,32)
• InChIKey: LWLAFRSEDBAETN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?

The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide (CID 24983345) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide.

What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?

The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4)cc3F)c2s1.

What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?

The InChIKey is LWLAFRSEDBAETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c1-3-31(4-2)16-8-11-21-18-23-26(34-21)25(14-15-29-23)33-24-13-12-20(17-22(24)28)30-27(32)19-9-6-5-7-10-19/h5-7,9-10,12-15,17-18H,3-4,16H2,1-2H3,(H,30,32).

What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide has a molecular weight of 473.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide is sourced from PubChem (CID 24983345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).