2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C12H12N2O4S — CID 42978314

IUPAC2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C12H12N2O4S/c1-5(15)4-18-12(17)9-6(2)8-10(16)13-7(3)14-11(8)19-9/h4H2,1-3H3,(H,13,14,16)
InChIKeyCXWDBYYBNIMKOJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.35
Rot. Bonds3

About 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42978314) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42978314
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C12H12N2O4S/c1-5(15)4-18-12(17)9-6(2)8-10(16)13-7(3)14-11(8)19-9/h4H2,1-3H3,(H,13,14,16)
InChIKeyCXWDBYYBNIMKOJ-UHFFFAOYSA-N
XLogP1.35
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4844438
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625399
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18081048
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625402
[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
[2-(N-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625560
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625563
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625263
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11909583
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625523
(2-methoxyphenyl)methyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625370
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42978314) is 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CC(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CXWDBYYBNIMKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-5(15)4-18-12(17)9-6(2)8-10(16)13-7(3)14-11(8)19-9/h4H2,1-3H3,(H,13,14,16).
What are the key properties of 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42978314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).