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

C18H26N4O4S2 — CID 144930101

IUPAC3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OC)=C(CN2CCSCC2CCC(=O)O)N1
InChIInChI=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-
InChIKeyFRGRYWDOZVVRFJ-ZPHPHTNESA-N
MW426.56 g/mol
LogP1.60
Rot. Bonds8

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 Name3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
PubChem CID144930101
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC Name3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OC)=C(CN2CCSCC2CCC(=O)O)N1
InChIInChI=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-
InChIKeyFRGRYWDOZVVRFJ-ZPHPHTNESA-N
XLogP1.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.60
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-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).