ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H32N4O6S — CID 137065652

About ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137065652) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137065652
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: C=CCc1cc(C=NNC(=O)COc2ccccc2[C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc(OCC)c1O
• InChI: InChI=1S/C28H32N4O6S/c1-5-10-19-13-18(14-22(26(19)34)36-6-2)15-29-32-23(33)16-38-21-12-9-8-11-20(21)25-24(27(35)37-7-3)17(4)30-28(39)31-25/h5,8-9,11-15,25,34H,1,6-7,10,16H2,2-4H3,(H,32,33)(H2,30,31,39)/t25-/m1/s1
• InChIKey: GUFWRHIXCBNDLB-RUZDIDTESA-N
• XLogP: 3.40
• TPSA: 130.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137065652) is ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCc1cc(C=NNC(=O)COc2ccccc2[C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc(OCC)c1O.

What is the InChIKey of ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is GUFWRHIXCBNDLB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-5-10-19-13-18(14-22(26(19)34)36-6-2)15-29-32-23(33)16-38-21-12-9-8-11-20(21)25-24(27(35)37-7-3)17(4)30-28(39)31-25/h5,8-9,11-15,25,34H,1,6-7,10,16H2,2-4H3,(H,32,33)(H2,30,31,39)/t25-/m1/s1.

What are the key properties of ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137065652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).