ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C23H28N4O4S2 — CID 18563064

About ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 18563064) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
• PubChem CID: 18563064
• Molecular Formula: C23H28N4O4S2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.16
• IUPAC Name: ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)CC1
• InChI: InChI=1S/C23H28N4O4S2/c1-4-31-23(30)26-8-6-25(7-9-26)19(28)14-33-22-24-18-5-10-32-20(18)21(29)27(22)17-12-15(2)11-16(3)13-17/h11-13H,4-10,14H2,1-3H3
• InChIKey: UWCONYBJVHSKNC-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 18563064) is ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)CC1.

What is the InChIKey of ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

The InChIKey is UWCONYBJVHSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-4-31-23(30)26-8-6-25(7-9-26)19(28)14-33-22-24-18-5-10-32-20(18)21(29)27(22)17-12-15(2)11-16(3)13-17/h11-13H,4-10,14H2,1-3H3.

What are the key properties of ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 488.64 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 18563064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).