bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

C30H31BrCl2O9S2Zn — CID 160541555

About bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 160541555) has the molecular formula C30H31BrCl2O9S2Zn and a molecular weight of 815.90 g/mol. Its IUPAC name is bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
• PubChem CID: 160541555
• Molecular Formula: C30H31BrCl2O9S2Zn
• Molecular Weight: 815.90 g/mol
• Exact Mass: 811.93
• IUPAC Name: bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
• SMILES: COc1cc2cc(C(=O)CCC(=O)O)sc2cc1Cl.COc1cc2cc(C(=O)O)sc2cc1Cl.[CH2-]CC(=O)OC(C)(C)C.[Zn+]Br
• InChI: InChI=1S/C13H11ClO4S.C10H7ClO3S.C7H13O2.BrH.Zn/c1-18-10-4-7-5-12(9(15)2-3-13(16)17)19-11(7)6-8(10)14;1-14-7-2-5-3-9(10(12)13)15-8(5)4-6(7)11;1-5-6(8)9-7(2,3)4;;/h4-6H,2-3H2,1H3,(H,16,17);2-4H,1H3,(H,12,13);1,5H2,2-4H3;1H;/q;;-1;;+2/p-1
• InChIKey: QWVVWANFTUEKFL-UHFFFAOYSA-M
• XLogP: 9.27
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?

The IUPAC name of bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (CID 160541555) is bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.

What is the SMILES notation for bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?

The canonical SMILES for bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2cc1Cl.COc1cc2cc(C(=O)O)sc2cc1Cl.[CH2-]CC(=O)OC(C)(C)C.[Zn+]Br.

What is the InChIKey of bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?

The InChIKey is QWVVWANFTUEKFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClO4S.C10H7ClO3S.C7H13O2.BrH.Zn/c1-18-10-4-7-5-12(9(15)2-3-13(16)17)19-11(7)6-8(10)14;1-14-7-2-5-3-9(10(12)13)15-8(5)4-6(7)11;1-5-6(8)9-7(2,3)4;;/h4-6H,2-3H2,1H3,(H,16,17);2-4H,1H3,(H,12,13);1,5H2,2-4H3;1H;/q;;-1;;+2/p-1.

What are the key properties of bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?

bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 815.90 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 160541555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).