2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C26H26N2OS2 — CID 40914169

About 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40914169) has the molecular formula C26H26N2OS2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 40914169
• Molecular Formula: C26H26N2OS2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.15
• IUPAC Name: 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C26H26N2OS2/c1-5-15-28-24(29)22-21(19-9-7-6-8-10-19)17-30-23(22)27-25(28)31-16-18-11-13-20(14-12-18)26(2,3)4/h5-14,17H,1,15-16H2,2-4H3
• InChIKey: JINXVVLVMSQQKV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 40914169) is 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is JINXVVLVMSQQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS2/c1-5-15-28-24(29)22-21(19-9-7-6-8-10-19)17-30-23(22)27-25(28)31-16-18-11-13-20(14-12-18)26(2,3)4/h5-14,17H,1,15-16H2,2-4H3.

What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.64 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).