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

C22H26N2O2S2 — CID 23411569

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

2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23411569) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 23411569
• Molecular Formula: C22H26N2O2S2
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.14
• IUPAC Name: 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCc1ccc(OCCCSc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc1
• InChI: InChI=1S/C22H26N2O2S2/c1-3-15-6-8-16(9-7-15)26-11-4-12-27-22-23-20(25)19-17-10-5-14(2)13-18(17)28-21(19)24-22/h6-9,14H,3-5,10-13H2,1-2H3,(H,23,24,25)
• InChIKey: ZFUVUSGGLXVKKI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	5.23
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-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23411569) is 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1ccc(OCCCSc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc1.

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

The InChIKey is ZFUVUSGGLXVKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-3-15-6-8-16(9-7-15)26-11-4-12-27-22-23-20(25)19-17-10-5-14(2)13-18(17)28-21(19)24-22/h6-9,14H,3-5,10-13H2,1-2H3,(H,23,24,25).

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

2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).