ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate

C16H20N4O4S2 — CID 3676869

About ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 3676869) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
• PubChem CID: 3676869
• Molecular Formula: C16H20N4O4S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.09
• IUPAC Name: ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3ccsc3c2=O)CC1
• InChI: InChI=1S/C16H20N4O4S2/c1-2-24-16(23)19-8-6-18(7-9-19)12(21)3-5-20-14(22)13-11(4-10-26-13)17-15(20)25/h4,10H,2-3,5-9H2,1H3,(H,17,25)
• InChIKey: YMURCICVVSMHKR-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate (CID 3676869) is ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3ccsc3c2=O)CC1.

What is the InChIKey of ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?

The InChIKey is YMURCICVVSMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-2-24-16(23)19-8-6-18(7-9-19)12(21)3-5-20-14(22)13-11(4-10-26-13)17-15(20)25/h4,10H,2-3,5-9H2,1H3,(H,17,25).

What are the key properties of ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?

ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3676869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).