ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate

C12H12N2O3S — CID 52903863

IUPACethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(-c2cccs2)cc1=O
InChIInChI=1S/C12H12N2O3S/c1-2-17-12(16)7-14-8-13-9(6-11(14)15)10-4-3-5-18-10/h3-6,8H,2,7H2,1H3
InChIKeyZKXMNAMCTZWSJD-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.53
Rot. Bonds4

About ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate

ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate (PubChem CID 52903863) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate
PubChem CID52903863
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(-c2cccs2)cc1=O
InChIInChI=1S/C12H12N2O3S/c1-2-17-12(16)7-14-8-13-9(6-11(14)15)10-4-3-5-18-10/h3-6,8H,2,7H2,1H3
InChIKeyZKXMNAMCTZWSJD-UHFFFAOYSA-N
XLogP1.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate (CID 52903863) is ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate is CCOC(=O)Cn1cnc(-c2cccs2)cc1=O.
What is the InChIKey of ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate?
The InChIKey is ZKXMNAMCTZWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-12(16)7-14-8-13-9(6-11(14)15)10-4-3-5-18-10/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate?
ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate has a molecular weight of 264.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetate is sourced from PubChem (CID 52903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).