2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C28H30N2O2S2 — CID 23411484

About 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 23411484) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 23411484
• Molecular Formula: C28H30N2O2S2
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(C)(C)c1ccc(OCCSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1
• InChI: InChI=1S/C28H30N2O2S2/c1-28(2,3)21-10-12-22(13-11-21)32-14-15-33-27-29-25(31)24-23(17-34-26(24)30-27)20-9-8-18-6-4-5-7-19(18)16-20/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,29,30,31)
• InChIKey: XQCXMVLAVNDBIA-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 23411484) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(OCCSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1.

What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XQCXMVLAVNDBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S2/c1-28(2,3)21-10-12-22(13-11-21)32-14-15-33-27-29-25(31)24-23(17-34-26(24)30-27)20-9-8-18-6-4-5-7-19(18)16-20/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,29,30,31).

What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 490.69 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).