ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C9H10N2O3S — CID 90769145

IUPACethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C9H10N2O3S/c1-2-14-9(13)6-3-5-7(12)10-4-11-8(5)15-6/h3,11H,2,4H2,1H3,(H,10,12)
InChIKeyDMBQBQIQVYCOQA-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.04
Rot. Bonds2

About ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90769145) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90769145
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Nameethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C9H10N2O3S/c1-2-14-9(13)6-3-5-7(12)10-4-11-8(5)15-6/h3,11H,2,4H2,1H3,(H,10,12)
InChIKeyDMBQBQIQVYCOQA-UHFFFAOYSA-N
XLogP1.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 90769145) is ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(s1)NCNC2=O.
What is the InChIKey of ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DMBQBQIQVYCOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-2-14-9(13)6-3-5-7(12)10-4-11-8(5)15-6/h3,11H,2,4H2,1H3,(H,10,12).
What are the key properties of ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 226.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90769145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).