N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide

C24H19N5O2S — CID 162658973

About N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide

N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide (PubChem CID 162658973) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide
• PubChem CID: 162658973
• Molecular Formula: C24H19N5O2S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide
• SMILES: CC(C)=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3ccsc23)c1
• InChI: InChI=1S/C24H19N5O2S/c1-15(2)11-21(30)26-18-7-4-8-19(13-18)31-23-22-20(9-10-32-22)28-24(29-23)27-17-6-3-5-16(12-17)14-25/h3-13H,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: JIEIQKVZVNBOOR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide?

The IUPAC name of N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide (CID 162658973) is N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide.

What is the SMILES notation for N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide?

The canonical SMILES for N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3ccsc23)c1.

What is the InChIKey of N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide?

The InChIKey is JIEIQKVZVNBOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-15(2)11-21(30)26-18-7-4-8-19(13-18)31-23-22-20(9-10-32-22)28-24(29-23)27-17-6-3-5-16(12-17)14-25/h3-13H,1-2H3,(H,26,30)(H,27,28,29).

What are the key properties of N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide?

N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide has a molecular weight of 441.52 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 162658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).