ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate

C13H16N2O4S — CID 154766717

IUPACethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(COC(C)C)[nH]c(=O)c12
InChIInChI=1S/C13H16N2O4S/c1-4-18-13(17)8-6-20-12-10(8)11(16)14-9(15-12)5-19-7(2)3/h6-7H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyFCGZKTSLFAKBQL-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.09
Rot. Bonds5

About ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 154766717) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID154766717
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(COC(C)C)[nH]c(=O)c12
InChIInChI=1S/C13H16N2O4S/c1-4-18-13(17)8-6-20-12-10(8)11(16)14-9(15-12)5-19-7(2)3/h6-7H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyFCGZKTSLFAKBQL-UHFFFAOYSA-N
XLogP2.09
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82097838
ethyl 4-amino-2-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82065924
ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 7535534
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
CID 93214001
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
CID 7535943
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate (CID 154766717) is ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(COC(C)C)[nH]c(=O)c12.
What is the InChIKey of ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FCGZKTSLFAKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-18-13(17)8-6-20-12-10(8)11(16)14-9(15-12)5-19-7(2)3/h6-7H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 154766717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).