2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

C24H24O4S2 — CID 146607236

About 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146607236) has the molecular formula C24H24O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 146607236
• Molecular Formula: C24H24O4S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.11
• IUPAC Name: 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
• SMILES: CSc1cc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)ccc2s1
• InChI: InChI=1S/C24H24O4S2/c1-14-10-16(11-15(2)22(14)28-24(3,4)23(26)27)6-8-19(25)17-7-9-20-18(12-17)13-21(29-5)30-20/h6-13H,1-5H3,(H,26,27)/b8-6+
• InChIKey: LVKPXFBBFLCVQL-SOFGYWHQSA-N
• XLogP: 6.38
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.38
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 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146607236) is 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is CSc1cc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)ccc2s1.

What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is LVKPXFBBFLCVQL-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H24O4S2/c1-14-10-16(11-15(2)22(14)28-24(3,4)23(26)27)6-8-19(25)17-7-9-20-18(12-17)13-21(29-5)30-20/h6-13H,1-5H3,(H,26,27)/b8-6+.

What are the key properties of 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 440.59 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146607236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).