6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine

C15H16ClNS — CID 167073682

IUPAC6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine
SMILESC/C=C\C=C(/CCC)c1cc2ccc(Cl)nc2s1
InChIInChI=1S/C15H16ClNS/c1-3-5-7-11(6-4-2)13-10-12-8-9-14(16)17-15(12)18-13/h3,5,7-10H,4,6H2,1-2H3/b5-3-,11-7+
InChIKeyUVFGSXHLCQZHLB-HOTIPDSSSA-N
MW277.82 g/mol
LogP5.71
Rot. Bonds4

About 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine

6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine (PubChem CID 167073682) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine
PubChem CID167073682
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine
SMILESC/C=C\C=C(/CCC)c1cc2ccc(Cl)nc2s1
InChIInChI=1S/C15H16ClNS/c1-3-5-7-11(6-4-2)13-10-12-8-9-14(16)17-15(12)18-13/h3,5,7-10H,4,6H2,1-2H3/b5-3-,11-7+
InChIKeyUVFGSXHLCQZHLB-HOTIPDSSSA-N
XLogP5.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.82
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine?
The IUPAC name of 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine (CID 167073682) is 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine.
What is the SMILES notation for 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine?
The canonical SMILES for 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine is C/C=C\C=C(/CCC)c1cc2ccc(Cl)nc2s1.
What is the InChIKey of 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine?
The InChIKey is UVFGSXHLCQZHLB-HOTIPDSSSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-3-5-7-11(6-4-2)13-10-12-8-9-14(16)17-15(12)18-13/h3,5,7-10H,4,6H2,1-2H3/b5-3-,11-7+.
What are the key properties of 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine?
6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine has a molecular weight of 277.82 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4E,6Z)-octa-4,6-dien-4-yl]thieno[2,3-b]pyridine is sourced from PubChem (CID 167073682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).