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

C28H27NO4S — CID 122511136

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

3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 122511136) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-[4-[[3-[(2-formyl-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-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 122511136
• Molecular Formula: C28H27NO4S
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.17
• IUPAC Name: 3-[4-[[3-[(2-formyl-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(C=O)cc4C3)c2)cc1
• InChI: InChI=1S/C28H27NO4S/c1-2-4-23(15-28(31)32)22-7-9-25(10-8-22)33-19-21-6-3-5-20(13-21)16-29-12-11-27-24(17-29)14-26(18-30)34-27/h3,5-10,13-14,18,23H,11-12,15-17,19H2,1H3,(H,31,32)
• InChIKey: QUAZUBZGIQAVFQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(2-formyl-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-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 122511136) is 3-[4-[[3-[(2-formyl-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-formyl-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-formyl-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(C=O)cc4C3)c2)cc1.

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

The InChIKey is QUAZUBZGIQAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-2-4-23(15-28(31)32)22-7-9-25(10-8-22)33-19-21-6-3-5-20(13-21)16-29-12-11-27-24(17-29)14-26(18-30)34-27/h3,5-10,13-14,18,23H,11-12,15-17,19H2,1H3,(H,31,32).

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

3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 473.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 122511136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).