aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine

C28H27Br2N3O5S — CID 160794810

About aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine

aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine (PubChem CID 160794810) has the molecular formula C28H27Br2N3O5S and a molecular weight of 677.42 g/mol. Its IUPAC name is aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine.

Molecular Properties

• Compound Name: aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
• PubChem CID: 160794810
• Molecular Formula: C28H27Br2N3O5S
• Molecular Weight: 677.42 g/mol
• Exact Mass: 675.00
• IUPAC Name: aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine
• SMILES: NC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C9H6BrNO2.C9H5BrO2S.C6H7N.C4H9NO/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h1-4,11H,(H,12,13);1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2
• InChIKey: SCHMASMVAOZBGZ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 151.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.42
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?

The IUPAC name of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine (CID 160794810) is aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine.

What is the SMILES notation for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?

The canonical SMILES for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine is NC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2s1.

What is the InChIKey of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?

The InChIKey is SCHMASMVAOZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2.C9H5BrO2S.C6H7N.C4H9NO/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;7-6-4-2-1-3-5-6;5-4-1-2-6-3-4/h1-4,11H,(H,12,13);1-4H,(H,11,12);1-5H,7H2;4H,1-3,5H2.

What are the key properties of aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine?

aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine has a molecular weight of 677.42 g/mol, XLogP of 6.99, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;6-bromo-1-benzothiophene-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;oxolan-3-amine is sourced from PubChem (CID 160794810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).