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

C26H26N2O3S2 — CID 23411591

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

2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 23411591) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 23411591
• Molecular Formula: C26H26N2O3S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.14
• IUPAC Name: 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(OCCCSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1
• InChI: InChI=1S/C26H26N2O3S2/c1-30-20-9-11-21(12-10-20)31-13-4-14-32-26-27-24(29)23-22(16-33-25(23)28-26)19-8-7-17-5-2-3-6-18(17)15-19/h7-12,15-16H,2-6,13-14H2,1H3,(H,27,28,29)
• InChIKey: ZJTNQSOXGRKGJU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 23411591) is 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(OCCCSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1.

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

The InChIKey is ZJTNQSOXGRKGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-30-20-9-11-21(12-10-20)31-13-4-14-32-26-27-24(29)23-22(16-33-25(23)28-26)19-8-7-17-5-2-3-6-18(17)15-19/h7-12,15-16H,2-6,13-14H2,1H3,(H,27,28,29).

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

2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 478.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).