methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate

C22H14Br2O4S2 — CID 118048881

IUPACmethyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cc2sc(-c3ccc(Br)cc3C(=O)OC)cc2s1
InChIInChI=1S/C22H14Br2O4S2/c1-27-21(25)15-7-11(23)3-5-13(15)17-9-19-20(29-17)10-18(30-19)14-6-4-12(24)8-16(14)22(26)28-2/h3-10H,1-2H3
InChIKeyACYQMCCJVMMNPM-UHFFFAOYSA-N
MW566.29 g/mol
LogP7.39
Rot. Bonds4

About methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate

methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate (PubChem CID 118048881) has the molecular formula C22H14Br2O4S2 and a molecular weight of 566.29 g/mol. Its IUPAC name is methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
PubChem CID118048881
Molecular FormulaC22H14Br2O4S2
Molecular Weight566.29 g/mol
Exact Mass563.87
IUPAC Namemethyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cc2sc(-c3ccc(Br)cc3C(=O)OC)cc2s1
InChIInChI=1S/C22H14Br2O4S2/c1-27-21(25)15-7-11(23)3-5-13(15)17-9-19-20(29-17)10-18(30-19)14-6-4-12(24)8-16(14)22(26)28-2/h3-10H,1-2H3
InChIKeyACYQMCCJVMMNPM-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.29
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
The IUPAC name of methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate (CID 118048881) is methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate is COC(=O)c1cc(Br)ccc1-c1cc2sc(-c3ccc(Br)cc3C(=O)OC)cc2s1.
What is the InChIKey of methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
The InChIKey is ACYQMCCJVMMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2O4S2/c1-27-21(25)15-7-11(23)3-5-13(15)17-9-19-20(29-17)10-18(30-19)14-6-4-12(24)8-16(14)22(26)28-2/h3-10H,1-2H3.
What are the key properties of methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate has a molecular weight of 566.29 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[5-(4-bromo-2-methoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate is sourced from PubChem (CID 118048881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).