bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate

C33H41BrN2O4S3 — CID 123723360

IUPACbis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1c(C(=O)OCC(CC)CCCC)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(C)s1
InChIInChI=1S/C33H41BrN2O4S3/c1-6-10-12-21(8-3)18-39-32(37)28-26(23-15-14-20(5)41-23)30-31(36-43-35-30)27(24-16-17-25(34)42-24)29(28)33(38)40-19-22(9-4)13-11-7-2/h14-17,21-22H,6-13,18-19H2,1-5H3
InChIKeyYWMUGFHEMCWSQQ-UHFFFAOYSA-N
MW705.81 g/mol
LogP10.97
Rot. Bonds16

About bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate

bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate (PubChem CID 123723360) has the molecular formula C33H41BrN2O4S3 and a molecular weight of 705.81 g/mol. Its IUPAC name is bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate
PubChem CID123723360
Molecular FormulaC33H41BrN2O4S3
Molecular Weight705.81 g/mol
Exact Mass704.14
IUPAC Namebis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1c(C(=O)OCC(CC)CCCC)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(C)s1
InChIInChI=1S/C33H41BrN2O4S3/c1-6-10-12-21(8-3)18-39-32(37)28-26(23-15-14-20(5)41-23)30-31(36-43-35-30)27(24-16-17-25(34)42-24)29(28)33(38)40-19-22(9-4)13-11-7-2/h14-17,21-22H,6-13,18-19H2,1-5H3
InChIKeyYWMUGFHEMCWSQQ-UHFFFAOYSA-N
XLogP10.97
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 161146575
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate (CID 123723360) is bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate is CCCCC(CC)COC(=O)c1c(C(=O)OCC(CC)CCCC)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(C)s1.
What is the InChIKey of bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate?
The InChIKey is YWMUGFHEMCWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN2O4S3/c1-6-10-12-21(8-3)18-39-32(37)28-26(23-15-14-20(5)41-23)30-31(36-43-35-30)27(24-16-17-25(34)42-24)29(28)33(38)40-19-22(9-4)13-11-7-2/h14-17,21-22H,6-13,18-19H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate?
bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate has a molecular weight of 705.81 g/mol, XLogP of 10.97, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 4-(5-bromothiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate is sourced from PubChem (CID 123723360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).