2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H38N2OS2 — CID 47002356

About 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 47002356) has the molecular formula C28H38N2OS2 and a molecular weight of 482.76 g/mol. Its IUPAC name is 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 47002356
• Molecular Formula: C28H38N2OS2
• Molecular Weight: 482.76 g/mol
• Exact Mass: 482.24
• IUPAC Name: 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCCCCCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
• InChI: InChI=1S/C28H38N2OS2/c1-2-3-4-5-6-7-8-9-10-16-21-32-28-29-26-25(23-19-14-15-20-24(23)33-26)27(31)30(28)22-17-12-11-13-18-22/h11-13,17-18H,2-10,14-16,19-21H2,1H3
• InChIKey: RAMAPTBUFXTACM-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.76
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
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-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 47002356) is 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCCCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.

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

The InChIKey is RAMAPTBUFXTACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2OS2/c1-2-3-4-5-6-7-8-9-10-16-21-32-28-29-26-25(23-19-14-15-20-24(23)33-26)27(31)30(28)22-17-12-11-13-18-22/h11-13,17-18H,2-10,14-16,19-21H2,1H3.

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

2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 482.76 g/mol, XLogP of 8.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).