5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde

C20H12O2S2 — CID 102202503

IUPAC5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc(C=O)s3)cc2)s1
InChIInChI=1S/C20H12O2S2/c1-22-20-13-12-18(24-20)9-7-16-4-2-15(3-5-16)6-8-17-10-11-19(14-21)23-17/h2-5,10-14H,1H3
InChIKeyYIHIISMALKAXMU-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.43
Rot. Bonds2

About 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde

5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde (PubChem CID 102202503) has the molecular formula C20H12O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde
PubChem CID102202503
Molecular FormulaC20H12O2S2
Molecular Weight348.45 g/mol
Exact Mass348.03
IUPAC Name5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc(C=O)s3)cc2)s1
InChIInChI=1S/C20H12O2S2/c1-22-20-13-12-18(24-20)9-7-16-4-2-15(3-5-16)6-8-17-10-11-19(14-21)23-17/h2-5,10-14H,1H3
InChIKeyYIHIISMALKAXMU-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde (CID 102202503) is 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde is COc1ccc(C#Cc2ccc(C#Cc3ccc(C=O)s3)cc2)s1.
What is the InChIKey of 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde?
The InChIKey is YIHIISMALKAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O2S2/c1-22-20-13-12-18(24-20)9-7-16-4-2-15(3-5-16)6-8-17-10-11-19(14-21)23-17/h2-5,10-14H,1H3.
What are the key properties of 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde?
5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde has a molecular weight of 348.45 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 102202503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).