ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C22H26N4O3S — CID 27282894

About ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27282894) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 27282894
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc([C@@H](C)N3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C22H26N4O3S/c1-4-29-22(28)18-14(2)17-20(27)23-19(24-21(17)30-18)15(3)25-10-12-26(13-11-25)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3,(H,23,24,27)/t15-/m1/s1
• InChIKey: FBFYUXRPLAELCK-OAHLLOKOSA-N
• XLogP: 3.35
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 27282894) is ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@@H](C)N3CCN(c4ccccc4)CC3)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is FBFYUXRPLAELCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-4-29-22(28)18-14(2)17-20(27)23-19(24-21(17)30-18)15(3)25-10-12-26(13-11-25)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3,(H,23,24,27)/t15-/m1/s1.

What are the key properties of ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27282894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).