3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

C26H23N5OS — CID 16555790

About 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16555790) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 16555790
• Molecular Formula: C26H23N5OS
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.16
• IUPAC Name: 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(Cn2nc(C)c(/C=N/n3cnc4scc(-c5ccccc5)c4c3=O)c2C)cc1
• InChI: InChI=1S/C26H23N5OS/c1-17-9-11-20(12-10-17)14-30-19(3)22(18(2)29-30)13-28-31-16-27-25-24(26(31)32)23(15-33-25)21-7-5-4-6-8-21/h4-13,15-16H,14H2,1-3H3/b28-13+
• InChIKey: KNQQJJJVORBQEA-XODNFHPESA-N
• XLogP: 5.18
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 16555790) is 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(Cn2nc(C)c(/C=N/n3cnc4scc(-c5ccccc5)c4c3=O)c2C)cc1.

What is the InChIKey of 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is KNQQJJJVORBQEA-XODNFHPESA-N. The full InChI is InChI=1S/C26H23N5OS/c1-17-9-11-20(12-10-17)14-30-19(3)22(18(2)29-30)13-28-31-16-27-25-24(26(31)32)23(15-33-25)21-7-5-4-6-8-21/h4-13,15-16H,14H2,1-3H3/b28-13+.

What are the key properties of 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?

3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 453.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16555790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).