3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid

C26H28O4S2 — CID 146607838

About 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 146607838) has the molecular formula C26H28O4S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid
• PubChem CID: 146607838
• Molecular Formula: C26H28O4S2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.14
• IUPAC Name: 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid
• SMILES: CSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OCC(C)(C)C(=O)O)c(C)c3)sc2c1
• InChI: InChI=1S/C26H28O4S2/c1-15-11-18(12-16(2)23(15)30-14-26(4,5)25(28)29)7-10-21(27)24-17(3)20-9-8-19(31-6)13-22(20)32-24/h7-13H,14H2,1-6H3,(H,28,29)/b10-7+
• InChIKey: SSOJRYYKUDXVMR-JXMROGBWSA-N
• XLogP: 6.93
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid (CID 146607838) is 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid is CSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OCC(C)(C)C(=O)O)c(C)c3)sc2c1.

What is the InChIKey of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?

The InChIKey is SSOJRYYKUDXVMR-JXMROGBWSA-N. The full InChI is InChI=1S/C26H28O4S2/c1-15-11-18(12-16(2)23(15)30-14-26(4,5)25(28)29)7-10-21(27)24-17(3)20-9-8-19(31-6)13-22(20)32-24/h7-13H,14H2,1-6H3,(H,28,29)/b10-7+.

What are the key properties of 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid?

3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 468.64 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146607838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).