S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate

C26H16O2S4 — CID 102204329

IUPACS-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2cc3sc(C#Cc4ccc(SC(C)=O)cc4)cc3s2)cc1
InChIInChI=1S/C26H16O2S4/c1-17(27)29-21-9-3-19(4-10-21)7-13-23-15-25-26(31-23)16-24(32-25)14-8-20-5-11-22(12-6-20)30-18(2)28/h3-6,9-12,15-16H,1-2H3
InChIKeyOTRDHLYDMQDNOW-UHFFFAOYSA-N
MW488.68 g/mol
LogP7.04
Rot. Bonds2

About S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate

S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate (PubChem CID 102204329) has the molecular formula C26H16O2S4 and a molecular weight of 488.68 g/mol. Its IUPAC name is S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
PubChem CID102204329
Molecular FormulaC26H16O2S4
Molecular Weight488.68 g/mol
Exact Mass488.00
IUPAC NameS-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2cc3sc(C#Cc4ccc(SC(C)=O)cc4)cc3s2)cc1
InChIInChI=1S/C26H16O2S4/c1-17(27)29-21-9-3-19(4-10-21)7-13-23-15-25-26(31-23)16-24(32-25)14-8-20-5-11-22(12-6-20)30-18(2)28/h3-6,9-12,15-16H,1-2H3
InChIKeyOTRDHLYDMQDNOW-UHFFFAOYSA-N
XLogP7.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.04
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-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate (CID 102204329) is S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2cc3sc(C#Cc4ccc(SC(C)=O)cc4)cc3s2)cc1.
What is the InChIKey of S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
The InChIKey is OTRDHLYDMQDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O2S4/c1-17(27)29-21-9-3-19(4-10-21)7-13-23-15-25-26(31-23)16-24(32-25)14-8-20-5-11-22(12-6-20)30-18(2)28/h3-6,9-12,15-16H,1-2H3.
What are the key properties of S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate has a molecular weight of 488.68 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 102204329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).