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

C16H20N4O5S — CID 3261208

IUPACethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C16H20N4O5S/c1-2-25-16(24)19-8-6-18(7-9-19)12(21)3-5-20-14(22)13-11(4-10-26-13)17-15(20)23/h4,10H,2-3,5-9H2,1H3,(H,17,23)
InChIKeyWBONBWCZIDQLCB-UHFFFAOYSA-N
MW380.43 g/mol
LogP0.44
Rot. Bonds4

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

ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 3261208) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
PubChem CID3261208
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Nameethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C16H20N4O5S/c1-2-25-16(24)19-8-6-18(7-9-19)12(21)3-5-20-14(22)13-11(4-10-26-13)17-15(20)23/h4,10H,2-3,5-9H2,1H3,(H,17,23)
InChIKeyWBONBWCZIDQLCB-UHFFFAOYSA-N
XLogP0.44
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate (CID 3261208) is ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1.
What is the InChIKey of ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is WBONBWCZIDQLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-2-25-16(24)19-8-6-18(7-9-19)12(21)3-5-20-14(22)13-11(4-10-26-13)17-15(20)23/h4,10H,2-3,5-9H2,1H3,(H,17,23).
What are the key properties of ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3261208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).