6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride

C29H37Br2ClN4O4S — CID 158962156

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride (PubChem CID 158962156) has the molecular formula C29H37Br2ClN4O4S and a molecular weight of 732.97 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride.

Molecular Properties

• Compound Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride
• PubChem CID: 158962156
• Molecular Formula: C29H37Br2ClN4O4S
• Molecular Weight: 732.97 g/mol
• Exact Mass: 730.06
• IUPAC Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.C[N+]1(C)CCNCC1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.[Cl-]
• InChI: InChI=1S/C10H8BrNO.C9H5BrO2S.C6H15N2.C4H9NO.ClH/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-8(2)5-3-7-4-6-8;5-4-1-2-6-3-4;/h2-5,12H,1H3;1-4H,(H,11,12);7H,3-6H2,1-2H3;4H,1-3,5H2;1H/q;;+1;;/p-1
• InChIKey: UEGQYNOTHFLAFM-UHFFFAOYSA-M
• XLogP: 2.90
• TPSA: 117.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride?

The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride (CID 158962156) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride.

What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride?

The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride is CC(=O)c1cc2ccc(Br)cc2[nH]1.C[N+]1(C)CCNCC1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.[Cl-].

What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride?

The InChIKey is UEGQYNOTHFLAFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8BrNO.C9H5BrO2S.C6H15N2.C4H9NO.ClH/c1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-8(2)5-3-7-4-6-8;5-4-1-2-6-3-4;/h2-5,12H,1H3;1-4H,(H,11,12);7H,3-6H2,1-2H3;4H,1-3,5H2;1H/q;;+1;;/p-1.

What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride?

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride has a molecular weight of 732.97 g/mol, XLogP of 2.90, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;1,1-dimethylpiperazin-1-ium;oxolan-3-amine;chloride is sourced from PubChem (CID 158962156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).