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

C24H32N2O2S2 — CID 130240332

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

2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240332) has the molecular formula C24H32N2O2S2 and a molecular weight of 444.67 g/mol. Its IUPAC name is 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130240332
• Molecular Formula: C24H32N2O2S2
• Molecular Weight: 444.67 g/mol
• Exact Mass: 444.19
• IUPAC Name: 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: C=CN(C)c1cc(CN(C)S)c(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)cc1CC
• InChI: InChI=1S/C24H32N2O2S2/c1-7-15-11-17(16(14-26(6)29)12-19(15)25(5)8-2)22-21(23(27)28)18-13-24(3,4)10-9-20(18)30-22/h8,11-12,29H,2,7,9-10,13-14H2,1,3-6H3,(H,27,28)
• InChIKey: JBGGLZFYFVGKPP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 43.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240332) is 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is C=CN(C)c1cc(CN(C)S)c(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)cc1CC.

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

The InChIKey is JBGGLZFYFVGKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S2/c1-7-15-11-17(16(14-26(6)29)12-19(15)25(5)8-2)22-21(23(27)28)18-13-24(3,4)10-9-20(18)30-22/h8,11-12,29H,2,7,9-10,13-14H2,1,3-6H3,(H,27,28).

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

2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 444.67 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[ethenyl(methyl)amino]-5-ethyl-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).