ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C12H13N3O4S — CID 69078404

IUPACethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(N)=O)[nH]c(=O)c2c1C
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(18)9-5(2)8-10(17)14-7(4-6(13)16)15-11(8)20-9/h3-4H2,1-2H3,(H2,13,16)(H,14,15,17)
InChIKeySBTXTKWRRSAMQI-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.50
Rot. Bonds4

About ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69078404) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID69078404
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Nameethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(N)=O)[nH]c(=O)c2c1C
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(18)9-5(2)8-10(17)14-7(4-6(13)16)15-11(8)20-9/h3-4H2,1-2H3,(H2,13,16)(H,14,15,17)
InChIKeySBTXTKWRRSAMQI-UHFFFAOYSA-N
XLogP0.50
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
Methyl 3-amino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 722597
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
Methyl 3-amino-2-{[1-(butylcarbamoyl)propyl]sulfanyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4420121
2-(diethylamino)-5-methyl-4-oxo-4H-thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 10636536
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid isopropyl ester
CID 733576
Cyclohexyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 735016
Isopropyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178160
Ethyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689084
Ethyl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689085
2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 69078404) is ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CC(N)=O)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SBTXTKWRRSAMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-19-12(18)9-5(2)8-10(17)14-7(4-6(13)16)15-11(8)20-9/h3-4H2,1-2H3,(H2,13,16)(H,14,15,17).
What are the key properties of ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69078404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).