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

C27H25N5O8S — CID 137138889

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

ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137138889) has the molecular formula C27H25N5O8S and a molecular weight of 579.59 g/mol. Its IUPAC name is ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]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-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137138889
• Molecular Formula: C27H25N5O8S
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.14
• IUPAC Name: ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]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=Cc1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
• InChI: InChI=1S/C27H25N5O8S/c1-3-38-26(35)24-15(2)29-27(41)30-25(24)18-6-4-5-7-21(18)39-14-23(34)31-28-13-17-9-11-22(40-17)19-12-16(32(36)37)8-10-20(19)33/h4-13,25,33H,3,14H2,1-2H3,(H,31,34)(H2,29,30,41)/t25-/m1/s1
• InChIKey: LAHHVAKCWPBYGR-RUZDIDTESA-N
• XLogP: 3.45
• TPSA: 177.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]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-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137138889) is ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]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-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]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-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]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=Cc1ccc(-c2cc([N+](=O)[O-])ccc2O)o1.

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

The InChIKey is LAHHVAKCWPBYGR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N5O8S/c1-3-38-26(35)24-15(2)29-27(41)30-25(24)18-6-4-5-7-21(18)39-14-23(34)31-28-13-17-9-11-22(40-17)19-12-16(32(36)37)8-10-20(19)33/h4-13,25,33H,3,14H2,1-2H3,(H,31,34)(H2,29,30,41)/t25-/m1/s1.

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

ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 579.59 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).