ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate

C34H36O6S2 — CID 131747164

About ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate (PubChem CID 131747164) has the molecular formula C34H36O6S2 and a molecular weight of 604.79 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
• PubChem CID: 131747164
• Molecular Formula: C34H36O6S2
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.20
• IUPAC Name: ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
• SMILES: CC#C[C@@H](CC(=O)OCC)c1ccc(COc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1
• InChI: InChI=1S/C34H36O6S2/c1-5-8-27(20-34(35)38-6-2)26-11-9-25(10-12-26)22-40-29-14-16-33-31(21-29)32(23-41-33)30-15-13-28(19-24(30)3)39-17-7-18-42(4,36)37/h9-16,19,21,23,27H,6-7,17-18,20,22H2,1-4H3/t27-/m0/s1
• InChIKey: SZIBKNPBTKDLKK-MHZLTWQESA-N
• XLogP: 7.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate?

The IUPAC name of ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate (CID 131747164) is ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate.

What is the SMILES notation for ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate?

The canonical SMILES for ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(COc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1.

What is the InChIKey of ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate?

The InChIKey is SZIBKNPBTKDLKK-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36O6S2/c1-5-8-27(20-34(35)38-6-2)26-11-9-25(10-12-26)22-40-29-14-16-33-31(21-29)32(23-41-33)30-15-13-28(19-24(30)3)39-17-7-18-42(4,36)37/h9-16,19,21,23,27H,6-7,17-18,20,22H2,1-4H3/t27-/m0/s1.

What are the key properties of ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate?

ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate has a molecular weight of 604.79 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate is sourced from PubChem (CID 131747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).