[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate

C56H56N2O5S2 — CID 135170580

About [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate

[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 135170580) has the molecular formula C56H56N2O5S2 and a molecular weight of 901.21 g/mol. Its IUPAC name is [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 135170580
• Molecular Formula: C56H56N2O5S2
• Molecular Weight: 901.21 g/mol
• Exact Mass: 900.36
• IUPAC Name: [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OC(=O)C[C@H](C#CC)c1ccc(OCc2cccc(CN3CCc4sc(C)cc4C3)c2)cc1)c1ccc(OCc2cccc(CN3CCc4sc(C)cc4C3)c2)cc1
• InChI: InChI=1S/C56H56N2O5S2/c1-5-9-47(45-15-19-51(20-16-45)61-37-43-13-7-11-41(29-43)33-57-25-23-53-49(35-57)27-39(3)64-53)31-55(59)63-56(60)32-48(10-6-2)46-17-21-52(22-18-46)62-38-44-14-8-12-42(30-44)34-58-26-24-54-50(36-58)28-40(4)65-54/h7-8,11-22,27-30,47-48H,23-26,31-38H2,1-4H3/t47-,48?/m0/s1
• InChIKey: GXRQSHOAWOAOPJ-FMDAZQDHSA-N
• XLogP: 11.47
• TPSA: 68.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.21
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate (CID 135170580) is [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate.

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

The canonical SMILES for [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC(=O)C[C@H](C#CC)c1ccc(OCc2cccc(CN3CCc4sc(C)cc4C3)c2)cc1)c1ccc(OCc2cccc(CN3CCc4sc(C)cc4C3)c2)cc1.

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

The InChIKey is GXRQSHOAWOAOPJ-FMDAZQDHSA-N. The full InChI is InChI=1S/C56H56N2O5S2/c1-5-9-47(45-15-19-51(20-16-45)61-37-43-13-7-11-41(29-43)33-57-25-23-53-49(35-57)27-39(3)64-53)31-55(59)63-56(60)32-48(10-6-2)46-17-21-52(22-18-46)62-38-44-14-8-12-42(30-44)34-58-26-24-54-50(36-58)28-40(4)65-54/h7-8,11-22,27-30,47-48H,23-26,31-38H2,1-4H3/t47-,48?/m0/s1.

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

[(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 901.21 g/mol, XLogP of 11.47, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoyl] 3-[4-[[3-[(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 135170580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).