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

C22H25N3O8S2 — CID 31489939

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

ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 31489939) has the molecular formula C22H25N3O8S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 31489939
• Molecular Formula: C22H25N3O8S2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.11
• IUPAC Name: ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)NC(=O)N[C@@H]1c1ccco1
• InChI: InChI=1S/C22H25N3O8S2/c1-2-31-21(27)18-15(23-22(28)24-19(18)16-5-3-11-32-16)13-33-20(26)14-7-9-25(10-8-14)35(29,30)17-6-4-12-34-17/h3-6,11-12,14,19H,2,7-10,13H2,1H3,(H2,23,24,28)/t19-/m1/s1
• InChIKey: OTFRGZOABABQDV-LJQANCHMSA-N
• XLogP: 2.16
• TPSA: 144.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 31489939) is ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)NC(=O)N[C@@H]1c1ccco1.

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

The InChIKey is OTFRGZOABABQDV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O8S2/c1-2-31-21(27)18-15(23-22(28)24-19(18)16-5-3-11-32-16)13-33-20(26)14-7-9-25(10-8-14)35(29,30)17-6-4-12-34-17/h3-6,11-12,14,19H,2,7-10,13H2,1H3,(H2,23,24,28)/t19-/m1/s1.

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

ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 31489939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).