ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H24Br2N4O6S — CID 137065700

About ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137065700) has the molecular formula C24H24Br2N4O6S and a molecular weight of 656.35 g/mol. Its IUPAC name is ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137065700
• Molecular Formula: C24H24Br2N4O6S
• Molecular Weight: 656.35 g/mol
• Exact Mass: 653.98
• IUPAC Name: ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1cc(OC)c(O)c(Br)c1Br
• InChI: InChI=1S/C24H24Br2N4O6S/c1-4-35-23(33)18-12(2)28-24(37)29-21(18)14-7-5-6-8-15(14)36-11-17(31)30-27-10-13-9-16(34-3)22(32)20(26)19(13)25/h5-10,21,32H,4,11H2,1-3H3,(H,30,31)(H2,28,29,37)/t21-/m0/s1
• InChIKey: INWUODINHDWIBK-NRFANRHFSA-N
• XLogP: 3.81
• TPSA: 130.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.35
LogP ≤ 5	3.81
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137065700) is ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1cc(OC)c(O)c(Br)c1Br.

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

The InChIKey is INWUODINHDWIBK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24Br2N4O6S/c1-4-35-23(33)18-12(2)28-24(37)29-21(18)14-7-5-6-8-15(14)36-11-17(31)30-27-10-13-9-16(34-3)22(32)20(26)19(13)25/h5-10,21,32H,4,11H2,1-3H3,(H,30,31)(H2,28,29,37)/t21-/m0/s1.

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

ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 656.35 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137065700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).