2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H19N3O6S — CID 8652183

About 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8652183) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 8652183
• Molecular Formula: C19H19N3O6S
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.10
• IUPAC Name: 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C19H19N3O6S/c1-11-16(18(23)27-9-8-26-2)17(21-19(29)20-11)15-7-6-14(28-15)12-4-3-5-13(10-12)22(24)25/h3-7,10,17H,8-9H2,1-2H3,(H2,20,21,29)/t17-/m0/s1
• InChIKey: XLIGJNLRFKYJTO-KRWDZBQOSA-N
• XLogP: 2.84
• TPSA: 115.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8652183) is 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is XLIGJNLRFKYJTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-11-16(18(23)27-9-8-26-2)17(21-19(29)20-11)15-7-6-14(28-15)12-4-3-5-13(10-12)22(24)25/h3-7,10,17H,8-9H2,1-2H3,(H2,20,21,29)/t17-/m0/s1.

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

2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8652183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).