4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine

C19H21NS — CID 123485698

IUPAC4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine
SMILESCCCCCC#Cc1ccc(C=Cc2ccnc(C)c2)s1
InChIInChI=1S/C19H21NS/c1-3-4-5-6-7-8-18-11-12-19(21-18)10-9-17-13-14-20-16(2)15-17/h9-15H,3-6H2,1-2H3
InChIKeyJPGRTIWGZWEPCH-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.55
Rot. Bonds5

About 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine

4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine (PubChem CID 123485698) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine
PubChem CID123485698
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine
SMILESCCCCCC#Cc1ccc(C=Cc2ccnc(C)c2)s1
InChIInChI=1S/C19H21NS/c1-3-4-5-6-7-8-18-11-12-19(21-18)10-9-17-13-14-20-16(2)15-17/h9-15H,3-6H2,1-2H3
InChIKeyJPGRTIWGZWEPCH-UHFFFAOYSA-N
XLogP5.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine 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 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine?
The IUPAC name of 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine (CID 123485698) is 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine.
What is the SMILES notation for 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine?
The canonical SMILES for 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine is CCCCCC#Cc1ccc(C=Cc2ccnc(C)c2)s1.
What is the InChIKey of 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine?
The InChIKey is JPGRTIWGZWEPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-3-4-5-6-7-8-18-11-12-19(21-18)10-9-17-13-14-20-16(2)15-17/h9-15H,3-6H2,1-2H3.
What are the key properties of 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine?
4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine has a molecular weight of 295.45 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-methylpyridine is sourced from PubChem (CID 123485698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).