2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H26N2O3S2 — CID 2296029

About 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2296029) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2296029
• Molecular Formula: C26H26N2O3S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.14
• IUPAC Name: 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1OCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
• InChI: InChI=1S/C26H26N2O3S2/c1-30-20-13-6-7-14-21(20)31-16-9-17-32-26-27-24-23(19-12-5-8-15-22(19)33-24)25(29)28(26)18-10-3-2-4-11-18/h2-4,6-7,10-11,13-14H,5,8-9,12,15-17H2,1H3
• InChIKey: QPYDBUJYPRDYRE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 53.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2296029) is 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1OCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.

What is the InChIKey of 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is QPYDBUJYPRDYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-30-20-13-6-7-14-21(20)31-16-9-17-32-26-27-24-23(19-12-5-8-15-22(19)33-24)25(29)28(26)18-10-3-2-4-11-18/h2-4,6-7,10-11,13-14H,5,8-9,12,15-17H2,1H3.

What are the key properties of 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 478.64 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2296029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).