(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C25H28N4O3S — CID 143336032

About (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 143336032) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• PubChem CID: 143336032
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• SMILES: C=C/C=C(/O)C(=C)CCC=O.CNc1sc2c(c1C#N)CCN(C(=O)Cc1cccnc1)C2
• InChI: InChI=1S/C16H16N4OS.C9H12O2/c1-18-16-13(8-17)12-4-6-20(10-14(12)22-16)15(21)7-11-3-2-5-19-9-11;1-3-5-9(11)8(2)6-4-7-10/h2-3,5,9,18H,4,6-7,10H2,1H3;3,5,7,11H,1-2,4,6H2/b;9-5+
• InChIKey: JSAQEFJBKDDSCQ-DTDKZNDQSA-N
• XLogP: 4.33
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 143336032) is (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is C=C/C=C(/O)C(=C)CCC=O.CNc1sc2c(c1C#N)CCN(C(=O)Cc1cccnc1)C2.

What is the InChIKey of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The InChIKey is JSAQEFJBKDDSCQ-DTDKZNDQSA-N. The full InChI is InChI=1S/C16H16N4OS.C9H12O2/c1-18-16-13(8-17)12-4-6-20(10-14(12)22-16)15(21)7-11-3-2-5-19-9-11;1-3-5-9(11)8(2)6-4-7-10/h2-3,5,9,18H,4,6-7,10H2,1H3;3,5,7,11H,1-2,4,6H2/b;9-5+.

What are the key properties of (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

(5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 464.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-hydroxy-4-methylideneocta-5,7-dienal;2-(methylamino)-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 143336032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).