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

C24H18Br2O4S2 — CID 118048880

IUPACethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1-c1cc2sc(-c3ccc(Br)cc3C(=O)OCC)cc2s1
InChIInChI=1S/C24H18Br2O4S2/c1-3-29-23(27)17-9-13(25)5-7-15(17)19-11-21-22(31-19)12-20(32-21)16-8-6-14(26)10-18(16)24(28)30-4-2/h5-12H,3-4H2,1-2H3
InChIKeyQXFUHKOWLUHUTI-UHFFFAOYSA-N
MW594.35 g/mol
LogP8.18
Rot. Bonds6

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

ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate (PubChem CID 118048880) has the molecular formula C24H18Br2O4S2 and a molecular weight of 594.35 g/mol. Its IUPAC name is ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
PubChem CID118048880
Molecular FormulaC24H18Br2O4S2
Molecular Weight594.35 g/mol
Exact Mass591.90
IUPAC Nameethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1-c1cc2sc(-c3ccc(Br)cc3C(=O)OCC)cc2s1
InChIInChI=1S/C24H18Br2O4S2/c1-3-29-23(27)17-9-13(25)5-7-15(17)19-11-21-22(31-19)12-20(32-21)16-8-6-14(26)10-18(16)24(28)30-4-2/h5-12H,3-4H2,1-2H3
InChIKeyQXFUHKOWLUHUTI-UHFFFAOYSA-N
XLogP8.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.35
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
The IUPAC name of ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate (CID 118048880) is ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate.
What is the SMILES notation for ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
The canonical SMILES for ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate is CCOC(=O)c1cc(Br)ccc1-c1cc2sc(-c3ccc(Br)cc3C(=O)OCC)cc2s1.
What is the InChIKey of ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
The InChIKey is QXFUHKOWLUHUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2O4S2/c1-3-29-23(27)17-9-13(25)5-7-15(17)19-11-21-22(31-19)12-20(32-21)16-8-6-14(26)10-18(16)24(28)30-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate?
ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate has a molecular weight of 594.35 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[5-(4-bromo-2-ethoxycarbonylphenyl)thieno[3,2-b]thiophen-2-yl]benzoate is sourced from PubChem (CID 118048880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).