6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine

C24H25ClN2S — CID 156810127

IUPAC6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine
SMILESC=CC(=C)N1CCc2cc(Cl)sc2C1.Cc1ccc(-c2ccccc2)c(C)n1
InChIInChI=1S/C13H13N.C11H12ClNS/c1-10-8-9-13(11(2)14-10)12-6-4-3-5-7-12;1-3-8(2)13-5-4-9-6-11(12)14-10(9)7-13/h3-9H,1-2H3;3,6H,1-2,4-5,7H2
InChIKeyWMJIHBNUWNSJEB-UHFFFAOYSA-N
MW409.00 g/mol
LogP6.82
Rot. Bonds3

About 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine

6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine (PubChem CID 156810127) has the molecular formula C24H25ClN2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine.

Molecular Properties

Compound Name6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine
PubChem CID156810127
Molecular FormulaC24H25ClN2S
Molecular Weight409.00 g/mol
Exact Mass408.14
IUPAC Name6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine
SMILESC=CC(=C)N1CCc2cc(Cl)sc2C1.Cc1ccc(-c2ccccc2)c(C)n1
InChIInChI=1S/C13H13N.C11H12ClNS/c1-10-8-9-13(11(2)14-10)12-6-4-3-5-7-12;1-3-8(2)13-5-4-9-6-11(12)14-10(9)7-13/h3-9H,1-2H3;3,6H,1-2,4-5,7H2
InChIKeyWMJIHBNUWNSJEB-UHFFFAOYSA-N
XLogP6.82
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine?
The IUPAC name of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine (CID 156810127) is 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine.
What is the SMILES notation for 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine?
The canonical SMILES for 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine is C=CC(=C)N1CCc2cc(Cl)sc2C1.Cc1ccc(-c2ccccc2)c(C)n1.
What is the InChIKey of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine?
The InChIKey is WMJIHBNUWNSJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C11H12ClNS/c1-10-8-9-13(11(2)14-10)12-6-4-3-5-7-12;1-3-8(2)13-5-4-9-6-11(12)14-10(9)7-13/h3-9H,1-2H3;3,6H,1-2,4-5,7H2.
What are the key properties of 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine?
6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine has a molecular weight of 409.00 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine is sourced from PubChem (CID 156810127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).