ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H16ClFN2O5S — CID 25317219

About ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25317219) has the molecular formula C19H16ClFN2O5S and a molecular weight of 438.86 g/mol. Its IUPAC name is ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 25317219
• Molecular Formula: C19H16ClFN2O5S
• Molecular Weight: 438.86 g/mol
• Exact Mass: 438.05
• IUPAC Name: ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2c(F)cccc2Cl)NC(=O)N[C@H]1c1cccs1
• InChI: InChI=1S/C19H16ClFN2O5S/c1-2-27-18(25)15-12(22-19(26)23-16(15)13-7-4-8-29-13)9-28-17(24)14-10(20)5-3-6-11(14)21/h3-8,16H,2,9H2,1H3,(H2,22,23,26)/t16-/m0/s1
• InChIKey: GHEZFNUFANUGGX-INIZCTEOSA-N
• XLogP: 3.57
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.86
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25317219) is ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2c(F)cccc2Cl)NC(=O)N[C@H]1c1cccs1.

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

The InChIKey is GHEZFNUFANUGGX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClFN2O5S/c1-2-27-18(25)15-12(22-19(26)23-16(15)13-7-4-8-29-13)9-28-17(24)14-10(20)5-3-6-11(14)21/h3-8,16H,2,9H2,1H3,(H2,22,23,26)/t16-/m0/s1.

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

ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25317219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).