dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate

C18H12Br2O4S2 — CID 58224237

IUPACdimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)s2)c(C(=O)OC)cc1-c1ccc(Br)s1
InChIInChI=1S/C18H12Br2O4S2/c1-23-17(21)11-7-10(14-4-6-16(20)26-14)12(18(22)24-2)8-9(11)13-3-5-15(19)25-13/h3-8H,1-2H3
InChIKeyUATWLHFIHOVJDK-UHFFFAOYSA-N
MW516.23 g/mol
LogP6.24
Rot. Bonds4

About dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate

dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate (PubChem CID 58224237) has the molecular formula C18H12Br2O4S2 and a molecular weight of 516.23 g/mol. Its IUPAC name is dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate
PubChem CID58224237
Molecular FormulaC18H12Br2O4S2
Molecular Weight516.23 g/mol
Exact Mass513.85
IUPAC Namedimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)s2)c(C(=O)OC)cc1-c1ccc(Br)s1
InChIInChI=1S/C18H12Br2O4S2/c1-23-17(21)11-7-10(14-4-6-16(20)26-14)12(18(22)24-2)8-9(11)13-3-5-15(19)25-13/h3-8H,1-2H3
InChIKeyUATWLHFIHOVJDK-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.23
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate (CID 58224237) is dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate is COC(=O)c1cc(-c2ccc(Br)s2)c(C(=O)OC)cc1-c1ccc(Br)s1.
What is the InChIKey of dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate?
The InChIKey is UATWLHFIHOVJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2O4S2/c1-23-17(21)11-7-10(14-4-6-16(20)26-14)12(18(22)24-2)8-9(11)13-3-5-15(19)25-13/h3-8H,1-2H3.
What are the key properties of dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate has a molecular weight of 516.23 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(5-bromothiophen-2-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 58224237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).