methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride

C28H30ClNO3S — CID 122511139

About methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride

methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride (PubChem CID 122511139) has the molecular formula C28H30ClNO3S and a molecular weight of 496.07 g/mol. Its IUPAC name is methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
• PubChem CID: 122511139
• Molecular Formula: C28H30ClNO3S
• Molecular Weight: 496.07 g/mol
• Exact Mass: 495.16
• IUPAC Name: methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
• SMILES: CC#CC(CC(=O)OC)c1ccc(OCc2cccc(CN3CCc4sccc4C3)c2)cc1.Cl
• InChI: InChI=1S/C28H29NO3S.ClH/c1-3-5-24(17-28(30)31-2)23-8-10-26(11-9-23)32-20-22-7-4-6-21(16-22)18-29-14-12-27-25(19-29)13-15-33-27;/h4,6-11,13,15-16,24H,12,14,17-20H2,1-2H3;1H
• InChIKey: KMCADAUENVSIOM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
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 methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride?

The IUPAC name of methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride (CID 122511139) is methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride.

What is the SMILES notation for methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride?

The canonical SMILES for methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride is CC#CC(CC(=O)OC)c1ccc(OCc2cccc(CN3CCc4sccc4C3)c2)cc1.Cl.

What is the InChIKey of methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride?

The InChIKey is KMCADAUENVSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S.ClH/c1-3-5-24(17-28(30)31-2)23-8-10-26(11-9-23)32-20-22-7-4-6-21(16-22)18-29-14-12-27-25(19-29)13-15-33-27;/h4,6-11,13,15-16,24H,12,14,17-20H2,1-2H3;1H.

What are the key properties of methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride?

methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride has a molecular weight of 496.07 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride is sourced from PubChem (CID 122511139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).