ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate

C17H19N3O7S — CID 2821957

IUPACethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(C(=O)NC(=O)OCC)cn(Cc2cccs2)c1=O
InChIInChI=1S/C17H19N3O7S/c1-3-26-13(21)10-20-15(23)12(14(22)18-16(24)27-4-2)9-19(17(20)25)8-11-6-5-7-28-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,22,24)
InChIKeyUOCCRLYNWPANKM-UHFFFAOYSA-N
MW409.42 g/mol
LogP0.57
Rot. Bonds7

About ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate

ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate (PubChem CID 2821957) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate
PubChem CID2821957
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Nameethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(C(=O)NC(=O)OCC)cn(Cc2cccs2)c1=O
InChIInChI=1S/C17H19N3O7S/c1-3-26-13(21)10-20-15(23)12(14(22)18-16(24)27-4-2)9-19(17(20)25)8-11-6-5-7-28-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,22,24)
InChIKeyUOCCRLYNWPANKM-UHFFFAOYSA-N
XLogP0.57
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate (CID 2821957) is ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate is CCOC(=O)Cn1c(=O)c(C(=O)NC(=O)OCC)cn(Cc2cccs2)c1=O.
What is the InChIKey of ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate?
The InChIKey is UOCCRLYNWPANKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S/c1-3-26-13(21)10-20-15(23)12(14(22)18-16(24)27-4-2)9-19(17(20)25)8-11-6-5-7-28-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,22,24).
What are the key properties of ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate?
ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate has a molecular weight of 409.42 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(ethoxycarbonylcarbamoyl)-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 2821957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).