3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C18H17N3OS2 — CID 144586980

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 144586980) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 144586980
• Molecular Formula: C18H17N3OS2
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.08
• IUPAC Name: 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: C=C/C=C(\C=C)N1CSC2=C(C#N)C(c3cccs3)CC(=O)N2C1
• InChI: InChI=1S/C18H17N3OS2/c1-3-6-13(4-2)20-11-21-17(22)9-14(16-7-5-8-23-16)15(10-19)18(21)24-12-20/h3-8,14H,1-2,9,11-12H2/b13-6+
• InChIKey: YTVYATUAROJWRG-AWNIVKPZSA-N
• XLogP: 4.02
• TPSA: 47.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 144586980) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is C=C/C=C(\C=C)N1CSC2=C(C#N)C(c3cccs3)CC(=O)N2C1.

What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is YTVYATUAROJWRG-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-3-6-13(4-2)20-11-21-17(22)9-14(16-7-5-8-23-16)15(10-19)18(21)24-12-20/h3-8,14H,1-2,9,11-12H2/b13-6+.

What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 355.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 144586980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).