[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone

C23H24N4OS2 — CID 142220498

About [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone

[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone (PubChem CID 142220498) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone
• PubChem CID: 142220498
• Molecular Formula: C23H24N4OS2
• Molecular Weight: 436.61 g/mol
• Exact Mass: 436.14
• IUPAC Name: [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone
• SMILES: C=C/C=C(\C=C)c1ccc(C(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)s1
• InChI: InChI=1S/C23H24N4OS2/c1-4-7-16(5-2)19-8-9-20(30-19)23(28)27-12-10-26(11-13-27)21-18-14-17(6-3)29-22(18)25-15-24-21/h4-5,7-9,14-15H,1-2,6,10-13H2,3H3/b16-7+
• InChIKey: MOTYMDVSONIIGD-FRKPEAEDSA-N
• XLogP: 5.03
• TPSA: 49.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone?

The IUPAC name of [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone (CID 142220498) is [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone?

The canonical SMILES for [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone is C=C/C=C(\C=C)c1ccc(C(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)s1.

What is the InChIKey of [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone?

The InChIKey is MOTYMDVSONIIGD-FRKPEAEDSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-4-7-16(5-2)19-8-9-20(30-19)23(28)27-12-10-26(11-13-27)21-18-14-17(6-3)29-22(18)25-15-24-21/h4-5,7-9,14-15H,1-2,6,10-13H2,3H3/b16-7+.

What are the key properties of [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone?

[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone has a molecular weight of 436.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 142220498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).