ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H29N3O3S — CID 29047300

About ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29047300) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 29047300
• Molecular Formula: C24H29N3O3S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.19
• IUPAC Name: ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccs1
• InChI: InChI=1S/C24H29N3O3S/c1-2-30-23(28)21-19(25-24(29)26-22(21)20-9-6-14-31-20)16-27-12-10-18(11-13-27)15-17-7-4-3-5-8-17/h3-9,14,18,22H,2,10-13,15-16H2,1H3,(H2,25,26,29)/t22-/m1/s1
• InChIKey: HXIQUBYDRKFUJW-JOCHJYFZSA-N
• XLogP: 3.87
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 29047300) is ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccs1.

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

The InChIKey is HXIQUBYDRKFUJW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-2-30-23(28)21-19(25-24(29)26-22(21)20-9-6-14-31-20)16-27-12-10-18(11-13-27)15-17-7-4-3-5-8-17/h3-9,14,18,22H,2,10-13,15-16H2,1H3,(H2,25,26,29)/t22-/m1/s1.

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

ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29047300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).