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

C28H30N2O3S2 — CID 130399392

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

5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399392) has the molecular formula C28H30N2O3S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130399392
• Molecular Formula: C28H30N2O3S2
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.17
• IUPAC Name: 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1ccc2nc(NCCOc3ccc(-c4sc5c(c4C(=O)O)CC(C)(C)CC5)c(C)c3)sc2c1
• InChI: InChI=1S/C28H30N2O3S2/c1-16-5-8-21-23(13-16)35-27(30-21)29-11-12-33-18-6-7-19(17(2)14-18)25-24(26(31)32)20-15-28(3,4)10-9-22(20)34-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,29,30)(H,31,32)
• InChIKey: FTRBHJALIYQKNC-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399392) is 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1ccc2nc(NCCOc3ccc(-c4sc5c(c4C(=O)O)CC(C)(C)CC5)c(C)c3)sc2c1.

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

The InChIKey is FTRBHJALIYQKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S2/c1-16-5-8-21-23(13-16)35-27(30-21)29-11-12-33-18-6-7-19(17(2)14-18)25-24(26(31)32)20-15-28(3,4)10-9-22(20)34-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,29,30)(H,31,32).

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

5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 506.69 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[2-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).