diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate

C21H23BrO4S2Si — CID 90060812

IUPACdiethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc3sc([Si](C)(C)C)cc3s2)c(C(=O)OCC)cc1Br
InChIInChI=1S/C21H23BrO4S2Si/c1-6-25-20(23)13-9-15(22)14(21(24)26-7-2)8-12(13)16-10-17-18(27-16)11-19(28-17)29(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyLYMAYARQJDRZPN-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.29
Rot. Bonds6

About diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate

diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate (PubChem CID 90060812) has the molecular formula C21H23BrO4S2Si and a molecular weight of 511.54 g/mol. Its IUPAC name is diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
PubChem CID90060812
Molecular FormulaC21H23BrO4S2Si
Molecular Weight511.54 g/mol
Exact Mass510.00
IUPAC Namediethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc3sc([Si](C)(C)C)cc3s2)c(C(=O)OCC)cc1Br
InChIInChI=1S/C21H23BrO4S2Si/c1-6-25-20(23)13-9-15(22)14(21(24)26-7-2)8-12(13)16-10-17-18(27-16)11-19(28-17)29(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyLYMAYARQJDRZPN-UHFFFAOYSA-N
XLogP6.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate
CID 138963749
Diethyl 2,5-bis(5-trimethylsilylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 56653570
Dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate
CID 58224237
Methyl 2,5-bis(5-bromothiophen-2-yl)-4-(formyloxymethyl)benzoate
CID 58224297
Dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
CID 58224375
Diethyl 2-bromo-5-thiophen-2-ylbenzene-1,4-dicarboxylate
CID 90040988
Ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
CID 118048880
Methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
CID 118048881
Bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 123498703
Diethyl 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 123864017
Dihexyl 2-bromo-5-thieno[3,2-b]thiophen-5-ylbenzene-1,4-dicarboxylate
CID 141342673
2-Bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)terephthalic acid
CID 141392490

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate (CID 90060812) is diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2cc3sc([Si](C)(C)C)cc3s2)c(C(=O)OCC)cc1Br.
What is the InChIKey of diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
The InChIKey is LYMAYARQJDRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO4S2Si/c1-6-25-20(23)13-9-15(22)14(21(24)26-7-2)8-12(13)16-10-17-18(27-16)11-19(28-17)29(3,4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate has a molecular weight of 511.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 90060812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).