ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H17N3O5S — CID 25315345

About ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25315345) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 25315345
• Molecular Formula: C18H17N3O5S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.09
• IUPAC Name: ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2ccccn2)NC(=O)N[C@@H]1c1cccs1
• InChI: InChI=1S/C18H17N3O5S/c1-2-25-17(23)14-12(10-26-16(22)11-6-3-4-8-19-11)20-18(24)21-15(14)13-7-5-9-27-13/h3-9,15H,2,10H2,1H3,(H2,20,21,24)/t15-/m1/s1
• InChIKey: OONMNXYICDTMQY-OAHLLOKOSA-N
• XLogP: 2.17
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25315345) is ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccn2)NC(=O)N[C@@H]1c1cccs1.

What is the InChIKey of ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is OONMNXYICDTMQY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-25-17(23)14-12(10-26-16(22)11-6-3-4-8-19-11)20-18(24)21-15(14)13-7-5-9-27-13/h3-9,15H,2,10H2,1H3,(H2,20,21,24)/t15-/m1/s1.

What are the key properties of ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25315345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).