2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one

C28H29ClN4O2S2 — CID 18470244

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one (PubChem CID 18470244) has the molecular formula C28H29ClN4O2S2 and a molecular weight of 553.15 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one
• PubChem CID: 18470244
• Molecular Formula: C28H29ClN4O2S2
• Molecular Weight: 553.15 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one
• SMILES: O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1cccs1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClN4O2S2/c29-24-11-9-22(10-12-24)26(34)8-4-2-1-3-5-13-37-28-32-27(35)23(15-21-16-30-20-31-17-21)18-33(28)19-25-7-6-14-36-25/h6-7,9-12,14,16-18,20H,1-5,8,13,15,19H2
• InChIKey: JXOWPNYSPLGKNC-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 77.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one?

The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one (CID 18470244) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one.

What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one?

The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one is O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1cccs1)c1ccc(Cl)cc1.

What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one?

The InChIKey is JXOWPNYSPLGKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S2/c29-24-11-9-22(10-12-24)26(34)8-4-2-1-3-5-13-37-28-32-27(35)23(15-21-16-30-20-31-17-21)18-33(28)19-25-7-6-14-36-25/h6-7,9-12,14,16-18,20H,1-5,8,13,15,19H2.

What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one?

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one has a molecular weight of 553.15 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyrimidin-5-ylmethyl)-1-(thiophen-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).