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

C20H30N4O4S2 — CID 144930119

IUPAC3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCSCC2CC(C)C(=O)O)N1
InChIInChI=1S/C20H30N4O4S2/c1-5-28-20(27)15-10-22-17(18(21-4)30-6-2)23-16(15)11-24-7-8-29-12-14(24)9-13(3)19(25)26/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,22,23)(H,25,26)/b21-18-
InChIKeyPVQFPPKVGMPOIX-UZYVYHOESA-N
MW454.62 g/mol
LogP2.24
Rot. Bonds9

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

3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid (PubChem CID 144930119) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
PubChem CID144930119
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCSCC2CC(C)C(=O)O)N1
InChIInChI=1S/C20H30N4O4S2/c1-5-28-20(27)15-10-22-17(18(21-4)30-6-2)23-16(15)11-24-7-8-29-12-14(24)9-13(3)19(25)26/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,22,23)(H,25,26)/b21-18-
InChIKeyPVQFPPKVGMPOIX-UZYVYHOESA-N
XLogP2.24
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.24
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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Related Compounds

3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid
CID 144847228
4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
CID 144847347
3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
CID 144930101
5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid
CID 144930160
3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
CID 144930196

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]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid (CID 144930119) is 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic 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]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCSCC2CC(C)C(=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]-2-methylpropanoic acid?
The InChIKey is PVQFPPKVGMPOIX-UZYVYHOESA-N. The full InChI is InChI=1S/C20H30N4O4S2/c1-5-28-20(27)15-10-22-17(18(21-4)30-6-2)23-16(15)11-24-7-8-29-12-14(24)9-13(3)19(25)26/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,22,23)(H,25,26)/b21-18-.
What are the key properties of 3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid?
3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid has a molecular weight of 454.62 g/mol, XLogP of 2.24, 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]-2-methylpropanoic acid is sourced from PubChem (CID 144930119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).