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

C19H28N4O4S2 — CID 144930196

IUPAC3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCSCC2CCC(=O)O)N1
InChIInChI=1S/C19H28N4O4S2/c1-4-27-19(26)14-10-21-17(18(20-3)29-5-2)22-15(14)11-23-8-9-28-12-13(23)6-7-16(24)25/h5,13H,2,4,6-12H2,1,3H3,(H,21,22)(H,24,25)/b20-18-
InChIKeyOQXRTFJMYOIIAM-ZZEZOPTASA-N
MW440.59 g/mol
LogP1.99
Rot. Bonds9

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

3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid (PubChem CID 144930196) has the molecular formula C19H28N4O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
PubChem CID144930196
Molecular FormulaC19H28N4O4S2
Molecular Weight440.59 g/mol
Exact Mass440.16
IUPAC Name3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCSCC2CCC(=O)O)N1
InChIInChI=1S/C19H28N4O4S2/c1-4-27-19(26)14-10-21-17(18(20-3)29-5-2)22-15(14)11-23-8-9-28-12-13(23)6-7-16(24)25/h5,13H,2,4,6-12H2,1,3H3,(H,21,22)(H,24,25)/b20-18-
InChIKeyOQXRTFJMYOIIAM-ZZEZOPTASA-N
XLogP1.99
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid (CID 144930196) is 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-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-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCSCC2CCC(=O)O)N1.
What is the InChIKey of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
The InChIKey is OQXRTFJMYOIIAM-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H28N4O4S2/c1-4-27-19(26)14-10-21-17(18(20-3)29-5-2)22-15(14)11-23-8-9-28-12-13(23)6-7-16(24)25/h5,13H,2,4,6-12H2,1,3H3,(H,21,22)(H,24,25)/b20-18-.
What are the key properties of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid has a molecular weight of 440.59 g/mol, XLogP of 1.99, 9 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-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid is sourced from PubChem (CID 144930196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).