4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate

C48H34Br3F6NO9S3 — CID 159463410

About 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate

4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate (PubChem CID 159463410) has the molecular formula C48H34Br3F6NO9S3 and a molecular weight of 1218.70 g/mol. Its IUPAC name is 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate.

Molecular Properties

• Compound Name: 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate
• PubChem CID: 159463410
• Molecular Formula: C48H34Br3F6NO9S3
• Molecular Weight: 1218.70 g/mol
• Exact Mass: 1214.89
• IUPAC Name: 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate
• SMILES: CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)C(O)c1cc2c(Br)cccc2s1.N#Cc1ccc(-c2cccc3sc(C(O)C(F)(F)C(=O)O)cc23)c2ccccc12.O=Cc1cc2c(Br)cccc2s1
• InChI: InChI=1S/C22H13F2NO3S.C13H11BrF2O3S.C9H5BrOS.C4H5BrF2O2/c23-22(24,21(27)28)20(26)19-10-17-15(6-3-7-18(17)29-19)16-9-8-12(11-25)13-4-1-2-5-14(13)16;1-2-19-12(18)13(15,16)11(17)10-6-7-8(14)4-3-5-9(7)20-10;10-8-2-1-3-9-7(8)4-6(5-11)12-9;1-2-9-3(8)4(5,6)7/h1-10,20,26H,(H,27,28);3-6,11,17H,2H2,1H3;1-5H;2H2,1H3
• InChIKey: LUWJUGXFFFLOSP-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 171.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.70
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate?

The IUPAC name of 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate (CID 159463410) is 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate.

What is the SMILES notation for 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate?

The canonical SMILES for 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate is CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)C(O)c1cc2c(Br)cccc2s1.N#Cc1ccc(-c2cccc3sc(C(O)C(F)(F)C(=O)O)cc23)c2ccccc12.O=Cc1cc2c(Br)cccc2s1.

What is the InChIKey of 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate?

The InChIKey is LUWJUGXFFFLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO3S.C13H11BrF2O3S.C9H5BrOS.C4H5BrF2O2/c23-22(24,21(27)28)20(26)19-10-17-15(6-3-7-18(17)29-19)16-9-8-12(11-25)13-4-1-2-5-14(13)16;1-2-19-12(18)13(15,16)11(17)10-6-7-8(14)4-3-5-9(7)20-10;10-8-2-1-3-9-7(8)4-6(5-11)12-9;1-2-9-3(8)4(5,6)7/h1-10,20,26H,(H,27,28);3-6,11,17H,2H2,1H3;1-5H;2H2,1H3.

What are the key properties of 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate?

4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate has a molecular weight of 1218.70 g/mol, XLogP of 14.26, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-benzothiophene-2-carbaldehyde;3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoro-3-hydroxypropanoic acid;ethyl 3-(4-bromo-1-benzothiophen-2-yl)-2,2-difluoro-3-hydroxypropanoate;ethyl 2-bromo-2,2-difluoroacetate is sourced from PubChem (CID 159463410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).