methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate

C35H36O7S2 — CID 121271661

About methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate

methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 121271661) has the molecular formula C35H36O7S2 and a molecular weight of 632.80 g/mol. Its IUPAC name is methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 121271661
• Molecular Formula: C35H36O7S2
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.19
• IUPAC Name: methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OC)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3c2)cc1
• InChI: InChI=1S/C35H36O7S2/c1-4-5-27(20-34(36)40-3)26-7-9-28(10-8-26)41-21-25-6-13-33-31(19-25)32(22-43-33)30-12-11-29(18-24(30)2)42-23-35(37)14-16-44(38,39)17-15-35/h6-13,18-19,22,27,37H,14-17,20-21,23H2,1-3H3
• InChIKey: JGPSFLWHXCTXEZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate (CID 121271661) is methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate.

What is the SMILES notation for methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?

The canonical SMILES for methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3c2)cc1.

What is the InChIKey of methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?

The InChIKey is JGPSFLWHXCTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O7S2/c1-4-5-27(20-34(36)40-3)26-7-9-28(10-8-26)41-21-25-6-13-33-31(19-25)32(22-43-33)30-12-11-29(18-24(30)2)42-23-35(37)14-16-44(38,39)17-15-35/h6-13,18-19,22,27,37H,14-17,20-21,23H2,1-3H3.

What are the key properties of methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?

methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 632.80 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 121271661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).