3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid

C18H26N4O4S2 — CID 144930101

About 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid

3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid (PubChem CID 144930101) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
• PubChem CID: 144930101
• Molecular Formula: C18H26N4O4S2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.14
• IUPAC Name: 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
• SMILES: C=CS/C(=N\C)C1=NCC(C(=O)OC)=C(CN2CCSCC2CCC(=O)O)N1
• InChI: InChI=1S/C18H26N4O4S2/c1-4-28-17(19-2)16-20-9-13(18(25)26-3)14(21-16)10-22-7-8-27-11-12(22)5-6-15(23)24/h4,12H,1,5-11H2,2-3H3,(H,20,21)(H,23,24)/b19-17-
• InChIKey: FRGRYWDOZVVRFJ-ZPHPHTNESA-N
• XLogP: 1.60
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid (CID 144930101) is 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OC)=C(CN2CCSCC2CCC(=O)O)N1.

What is the InChIKey of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?

The InChIKey is FRGRYWDOZVVRFJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H26N4O4S2/c1-4-28-17(19-2)16-20-9-13(18(25)26-3)14(21-16)10-22-7-8-27-11-12(22)5-6-15(23)24/h4,12H,1,5-11H2,2-3H3,(H,20,21)(H,23,24)/b19-17-.

What are the key properties of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?

3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid has a molecular weight of 426.56 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid is sourced from PubChem (CID 144930101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).