S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate

C74H56OS9 — CID 10677904

IUPACS-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate
SMILESC#Cc1sc(C#Cc2sc(C#Cc3sc(C#Cc4sc(C#Cc5sc(C#Cc6sc(C#Cc7sc(C#Cc8sc(C#Cc9ccc(SC(C)=O)cc9)cc8CC)cc7CC)cc6CC)cc5CC)cc4CC)cc3CC)cc2CC)cc1CC
InChIInChI=1S/C74H56OS9/c1-11-50-40-60(77-67(50)19-9)26-33-69-52(13-3)42-62(79-69)28-35-71-54(15-5)44-64(81-71)30-37-73-56(17-7)46-66(83-73)32-39-74-57(18-8)47-65(84-74)31-38-72-55(16-6)45-63(82-72)29-36-70-53(14-4)43-61(80-70)27-34-68-51(12-2)41-59(78-68)25-22-49-20-23-58(24-21-49)76-48(10)75/h9,20-21,23-24,40-47H,11-18H2,1-8,10H3
InChIKeyAEHQVSPVSPMVSW-UHFFFAOYSA-N
MW1249.86 g/mol
LogP18.50
Rot. Bonds9

About S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate (PubChem CID 10677904) has the molecular formula C74H56OS9 and a molecular weight of 1249.86 g/mol. Its IUPAC name is S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate
PubChem CID10677904
Molecular FormulaC74H56OS9
Molecular Weight1249.86 g/mol
Exact Mass1248.18
IUPAC NameS-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate
SMILESC#Cc1sc(C#Cc2sc(C#Cc3sc(C#Cc4sc(C#Cc5sc(C#Cc6sc(C#Cc7sc(C#Cc8sc(C#Cc9ccc(SC(C)=O)cc9)cc8CC)cc7CC)cc6CC)cc5CC)cc4CC)cc3CC)cc2CC)cc1CC
InChIInChI=1S/C74H56OS9/c1-11-50-40-60(77-67(50)19-9)26-33-69-52(13-3)42-62(79-69)28-35-71-54(15-5)44-64(81-71)30-37-73-56(17-7)46-66(83-73)32-39-74-57(18-8)47-65(84-74)31-38-72-55(16-6)45-63(82-72)29-36-70-53(14-4)43-61(80-70)27-34-68-51(12-2)41-59(78-68)25-22-49-20-23-58(24-21-49)76-48(10)75/h9,20-21,23-24,40-47H,11-18H2,1-8,10H3
InChIKeyAEHQVSPVSPMVSW-UHFFFAOYSA-N
XLogP18.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.86
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate (CID 10677904) is S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate is C#Cc1sc(C#Cc2sc(C#Cc3sc(C#Cc4sc(C#Cc5sc(C#Cc6sc(C#Cc7sc(C#Cc8sc(C#Cc9ccc(SC(C)=O)cc9)cc8CC)cc7CC)cc6CC)cc5CC)cc4CC)cc3CC)cc2CC)cc1CC.
What is the InChIKey of S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
The InChIKey is AEHQVSPVSPMVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56OS9/c1-11-50-40-60(77-67(50)19-9)26-33-69-52(13-3)42-62(79-69)28-35-71-54(15-5)44-64(81-71)30-37-73-56(17-7)46-66(83-73)32-39-74-57(18-8)47-65(84-74)31-38-72-55(16-6)45-63(82-72)29-36-70-53(14-4)43-61(80-70)27-34-68-51(12-2)41-59(78-68)25-22-49-20-23-58(24-21-49)76-48(10)75/h9,20-21,23-24,40-47H,11-18H2,1-8,10H3.
What are the key properties of S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate has a molecular weight of 1249.86 g/mol, XLogP of 18.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-[4-ethyl-5-[2-(4-ethyl-5-ethynylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10677904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).