ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate

C24H32Br2O4S2 — CID 171591076

IUPACethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
SMILESCCOC(=O)CCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC(=O)OCC
InChIInChI=1S/C24H32Br2O4S2/c1-3-29-21(27)13-9-5-7-11-17-15-19(25)31-23(17)24-18(16-20(26)32-24)12-8-6-10-14-22(28)30-4-2/h15-16H,3-14H2,1-2H3
InChIKeyICJHIXNAYJOPFI-UHFFFAOYSA-N
MW608.46 g/mol
LogP8.33
Rot. Bonds15

About ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate

ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate (PubChem CID 171591076) has the molecular formula C24H32Br2O4S2 and a molecular weight of 608.46 g/mol. Its IUPAC name is ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
PubChem CID171591076
Molecular FormulaC24H32Br2O4S2
Molecular Weight608.46 g/mol
Exact Mass606.01
IUPAC Nameethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
SMILESCCOC(=O)CCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC(=O)OCC
InChIInChI=1S/C24H32Br2O4S2/c1-3-29-21(27)13-9-5-7-11-17-15-19(25)31-23(17)24-18(16-20(26)32-24)12-8-6-10-14-22(28)30-4-2/h15-16H,3-14H2,1-2H3
InChIKeyICJHIXNAYJOPFI-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
diethyl icosanedioate
CID 5058538
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
diethyl hexanedioate
CID 160747628
ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
CID 175259403
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 3-(5-bromo-3-ethylthiophen-2-yl)-3-oxopropanoate
CID 70943327
(6-ethoxy-6-oxohexyl)-dimethylazanium
CID 20571658
ethyl 5-amino-5-(5-bromothiophen-2-yl)pentanoate
CID 61104183
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate?
The IUPAC name of ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate (CID 171591076) is ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate?
The canonical SMILES for ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate is CCOC(=O)CCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate?
The InChIKey is ICJHIXNAYJOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Br2O4S2/c1-3-29-21(27)13-9-5-7-11-17-15-19(25)31-23(17)24-18(16-20(26)32-24)12-8-6-10-14-22(28)30-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate?
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate has a molecular weight of 608.46 g/mol, XLogP of 8.33, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate is sourced from PubChem (CID 171591076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).