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

C25H24O4S2 — CID 146607822

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

1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 146607822) has the molecular formula C25H24O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid
• PubChem CID: 146607822
• Molecular Formula: C25H24O4S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.11
• IUPAC Name: 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid
• SMILES: CSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OC4(C(=O)O)CC4)c(C)c3)sc2c1
• InChI: InChI=1S/C25H24O4S2/c1-14-11-17(12-15(2)22(14)29-25(9-10-25)24(27)28)5-8-20(26)23-16(3)19-7-6-18(30-4)13-21(19)31-23/h5-8,11-13H,9-10H2,1-4H3,(H,27,28)/b8-5+
• InChIKey: WKCUCPUEXUISHH-VMPITWQZSA-N
• XLogP: 6.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.44
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 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid (CID 146607822) is 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid is CSc1ccc2c(C)c(C(=O)/C=C/c3cc(C)c(OC4(C(=O)O)CC4)c(C)c3)sc2c1.

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

The InChIKey is WKCUCPUEXUISHH-VMPITWQZSA-N. The full InChI is InChI=1S/C25H24O4S2/c1-14-11-17(12-15(2)22(14)29-25(9-10-25)24(27)28)5-8-20(26)23-16(3)19-7-6-18(30-4)13-21(19)31-23/h5-8,11-13H,9-10H2,1-4H3,(H,27,28)/b8-5+.

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

1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 452.60 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dimethyl-4-[(E)-3-(3-methyl-6-methylsulfanyl-1-benzothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146607822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).