ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H23N3O9S — CID 98290939

About ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98290939) has the molecular formula C24H23N3O9S and a molecular weight of 529.53 g/mol. Its IUPAC name is ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 98290939
• Molecular Formula: C24H23N3O9S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.12
• IUPAC Name: ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)NC(=O)N[C@@H]1c1ccco1
• InChI: InChI=1S/C24H23N3O9S/c1-2-33-23(29)20-18(26-24(30)27-21(20)19-6-4-12-35-19)14-36-22(28)15-7-9-17(10-8-15)37(31,32)25-13-16-5-3-11-34-16/h3-12,21,25H,2,13-14H2,1H3,(H2,26,27,30)/t21-/m1/s1
• InChIKey: SBTOKECGSIJXIY-OAQYLSRUSA-N
• XLogP: 2.38
• TPSA: 166.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98290939) is ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)NC(=O)N[C@@H]1c1ccco1.

What is the InChIKey of ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SBTOKECGSIJXIY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23N3O9S/c1-2-33-23(29)20-18(26-24(30)27-21(20)19-6-4-12-35-19)14-36-22(28)15-7-9-17(10-8-15)37(31,32)25-13-16-5-3-11-34-16/h3-12,21,25H,2,13-14H2,1H3,(H2,26,27,30)/t21-/m1/s1.

What are the key properties of ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 529.53 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98290939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).