ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

C9H8N2O3S — CID 12516897

IUPACethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C9H8N2O3S/c1-2-14-9(13)6-10-7(12)5-3-4-15-8(5)11-6/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyNFLUMBMPCNKWAD-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.16
Rot. Bonds2

About ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 12516897) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID12516897
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Nameethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C9H8N2O3S/c1-2-14-9(13)6-10-7(12)5-3-4-15-8(5)11-6/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyNFLUMBMPCNKWAD-UHFFFAOYSA-N
XLogP1.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 12516897) is ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is NFLUMBMPCNKWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-2-14-9(13)6-10-7(12)5-3-4-15-8(5)11-6/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 224.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 12516897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).