ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate

C14H17N3O4S — CID 20997989

IUPACethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(CC)n1cnc2sc(C(N)=O)c(C)c2c1=O
InChIInChI=1S/C14H17N3O4S/c1-4-8(14(20)21-5-2)17-6-16-12-9(13(17)19)7(3)10(22-12)11(15)18/h6,8H,4-5H2,1-3H3,(H2,15,18)
InChIKeyXTQFLGVOKWGVPY-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.38
Rot. Bonds5

About ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate

ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate (PubChem CID 20997989) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
PubChem CID20997989
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Nameethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(CC)n1cnc2sc(C(N)=O)c(C)c2c1=O
InChIInChI=1S/C14H17N3O4S/c1-4-8(14(20)21-5-2)17-6-16-12-9(13(17)19)7(3)10(22-12)11(15)18/h6,8H,4-5H2,1-3H3,(H2,15,18)
InChIKeyXTQFLGVOKWGVPY-UHFFFAOYSA-N
XLogP1.38
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1078269
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 6929836
benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1191771
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167123
propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4625080
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5047752
hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 23410962
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The IUPAC name of ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate (CID 20997989) is ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The canonical SMILES for ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate is CCOC(=O)C(CC)n1cnc2sc(C(N)=O)c(C)c2c1=O.
What is the InChIKey of ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The InChIKey is XTQFLGVOKWGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-4-8(14(20)21-5-2)17-6-16-12-9(13(17)19)7(3)10(22-12)11(15)18/h6,8H,4-5H2,1-3H3,(H2,15,18).
What are the key properties of ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate has a molecular weight of 323.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 20997989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).