2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C26H35NO3S — CID 130403202

About 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403202) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130403202
• Molecular Formula: C26H35NO3S
• Molecular Weight: 441.64 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CC1(C)CCc2sc(-c3cc4c(cc3CON)C(C)(C)CCC4(C)C)c(C(=O)O)c2C1
• InChI: InChI=1S/C26H35NO3S/c1-24(2)8-7-20-17(13-24)21(23(28)29)22(31-20)16-12-19-18(11-15(16)14-30-27)25(3,4)9-10-26(19,5)6/h11-12H,7-10,13-14,27H2,1-6H3,(H,28,29)
• InChIKey: PKCIZQVCDMLKKL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403202) is 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cc4c(cc3CON)C(C)(C)CCC4(C)C)c(C(=O)O)c2C1.

What is the InChIKey of 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is PKCIZQVCDMLKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-24(2)8-7-20-17(13-24)21(23(28)29)22(31-20)16-12-19-18(11-15(16)14-30-27)25(3,4)9-10-26(19,5)6/h11-12H,7-10,13-14,27H2,1-6H3,(H,28,29).

What are the key properties of 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 441.64 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).