ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H19F3N2O6S — CID 98417318

About ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98417318) has the molecular formula C24H19F3N2O6S and a molecular weight of 520.49 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 98417318
• Molecular Formula: C24H19F3N2O6S
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.09
• IUPAC Name: ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N[C@H]1c1cccs1
• InChI: InChI=1S/C24H19F3N2O6S/c1-2-33-22(31)19-15(28-23(32)29-20(19)18-7-4-10-36-18)12-34-21(30)17-9-8-16(35-17)13-5-3-6-14(11-13)24(25,26)27/h3-11,20H,2,12H2,1H3,(H2,28,29,32)/t20-/m0/s1
• InChIKey: UVPGMBBTZYCDNO-FQEVSTJZSA-N
• XLogP: 5.05
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98417318) is ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N[C@H]1c1cccs1.

What is the InChIKey of ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UVPGMBBTZYCDNO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F3N2O6S/c1-2-33-22(31)19-15(28-23(32)29-20(19)18-7-4-10-36-18)12-34-21(30)17-9-8-16(35-17)13-5-3-6-14(11-13)24(25,26)27/h3-11,20H,2,12H2,1H3,(H2,28,29,32)/t20-/m0/s1.

What are the key properties of ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 520.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-2-oxo-4-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98417318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).