2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C25H30N2O3S — CID 130240572

About 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240572) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130240572
• Molecular Formula: C25H30N2O3S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.20
• IUPAC Name: 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: C=CN(C)Cc1ccc(N2CCCC2=O)cc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
• InChI: InChI=1S/C25H30N2O3S/c1-5-26(4)15-16-8-9-17(27-12-6-7-21(27)28)13-18(16)23-22(24(29)30)19-14-25(2,3)11-10-20(19)31-23/h5,8-9,13H,1,6-7,10-12,14-15H2,2-4H3,(H,29,30)
• InChIKey: FLAGUEHCWRZHRE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240572) is 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is C=CN(C)Cc1ccc(N2CCCC2=O)cc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.

What is the InChIKey of 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is FLAGUEHCWRZHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-5-26(4)15-16-8-9-17(27-12-6-7-21(27)28)13-18(16)23-22(24(29)30)19-14-25(2,3)11-10-20(19)31-23/h5,8-9,13H,1,6-7,10-12,14-15H2,2-4H3,(H,29,30).

What are the key properties of 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 438.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[ethenyl(methyl)amino]methyl]-5-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).