[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H25NO3S — CID 55311211

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 55311211) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 55311211
• Molecular Formula: C18H25NO3S
• Molecular Weight: 335.47 g/mol
• Exact Mass: 335.16
• IUPAC Name: [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: C=C(C)CN(CC)C(=O)COC(=O)c1cc2c(s1)CCC(C)C2
• InChI: InChI=1S/C18H25NO3S/c1-5-19(10-12(2)3)17(20)11-22-18(21)16-9-14-8-13(4)6-7-15(14)23-16/h9,13H,2,5-8,10-11H2,1,3-4H3
• InChIKey: JAKKDELOSYGVCB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.47
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 55311211) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)c1cc2c(s1)CCC(C)C2.

What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is JAKKDELOSYGVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-19(10-12(2)3)17(20)11-22-18(21)16-9-14-8-13(4)6-7-15(14)23-16/h9,13H,2,5-8,10-11H2,1,3-4H3.

What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55311211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).