S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate

C38H46O2S4 — CID 102143568

IUPACS-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate
SMILESCCCCc1c(C#Cc2ccc(C#Cc3sc(SC(C)=O)c(CCCC)c3CCCC)cc2)sc(SC(C)=O)c1CCCC
InChIInChI=1S/C38H46O2S4/c1-7-11-15-31-33(17-13-9-3)37(41-27(5)39)43-35(31)25-23-29-19-21-30(22-20-29)24-26-36-32(16-12-8-2)34(18-14-10-4)38(44-36)42-28(6)40/h19-22H,7-18H2,1-6H3
InChIKeyWIPZNJDJRADEPA-UHFFFAOYSA-N
MW663.05 g/mol
LogP11.26
Rot. Bonds14

About S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate

S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate (PubChem CID 102143568) has the molecular formula C38H46O2S4 and a molecular weight of 663.05 g/mol. Its IUPAC name is S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate
PubChem CID102143568
Molecular FormulaC38H46O2S4
Molecular Weight663.05 g/mol
Exact Mass662.24
IUPAC NameS-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate
SMILESCCCCc1c(C#Cc2ccc(C#Cc3sc(SC(C)=O)c(CCCC)c3CCCC)cc2)sc(SC(C)=O)c1CCCC
InChIInChI=1S/C38H46O2S4/c1-7-11-15-31-33(17-13-9-3)37(41-27(5)39)43-35(31)25-23-29-19-21-30(22-20-29)24-26-36-32(16-12-8-2)34(18-14-10-4)38(44-36)42-28(6)40/h19-22H,7-18H2,1-6H3
InChIKeyWIPZNJDJRADEPA-UHFFFAOYSA-N
XLogP11.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.05
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
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
S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
CID 10789471
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
4-[2-[3,4-dibutyl-5-[2-[3,4-dibutyl-5-[2-[3,4-dibutyl-5-[2-[3,4-dibutyl-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine
CID 11029686
2-[2-(4-butylphenyl)ethynyl]-3-[4-[2-[2-(4-butylphenyl)ethynyl]thiophen-3-yl]phenyl]thiophene
CID 102479454
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-butyl-4-but-1-ynylbenzene
CID 173385360
2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane
CID 101244955

Frequently Asked Questions

What is the IUPAC name of S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate?
The IUPAC name of S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate (CID 102143568) is S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate.
What is the SMILES notation for S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate?
The canonical SMILES for S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate is CCCCc1c(C#Cc2ccc(C#Cc3sc(SC(C)=O)c(CCCC)c3CCCC)cc2)sc(SC(C)=O)c1CCCC.
What is the InChIKey of S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate?
The InChIKey is WIPZNJDJRADEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O2S4/c1-7-11-15-31-33(17-13-9-3)37(41-27(5)39)43-35(31)25-23-29-19-21-30(22-20-29)24-26-36-32(16-12-8-2)34(18-14-10-4)38(44-36)42-28(6)40/h19-22H,7-18H2,1-6H3.
What are the key properties of S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate?
S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate has a molecular weight of 663.05 g/mol, XLogP of 11.26, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[2-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate is sourced from PubChem (CID 102143568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).