3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C29H32N2O3S — CID 118195960

About 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118195960) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 118195960
• Molecular Formula: C29H32N2O3S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.21
• IUPAC Name: 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(CNC)cc4C3)c2)cc1
• InChI: InChI=1S/C29H32N2O3S/c1-3-5-24(16-29(32)33)23-8-10-26(11-9-23)34-20-22-7-4-6-21(14-22)18-31-13-12-28-25(19-31)15-27(35-28)17-30-2/h4,6-11,14-15,24,30H,12-13,16-20H2,1-2H3,(H,32,33)
• InChIKey: ZJSSOYYIVIJBDQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 118195960) is 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(CNC)cc4C3)c2)cc1.

What is the InChIKey of 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is ZJSSOYYIVIJBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-3-5-24(16-29(32)33)23-8-10-26(11-9-23)34-20-22-7-4-6-21(14-22)18-31-13-12-28-25(19-31)15-27(35-28)17-30-2/h4,6-11,14-15,24,30H,12-13,16-20H2,1-2H3,(H,32,33).

What are the key properties of 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 488.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118195960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).