3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid

C11H10N2O5S — CID 82058839

IUPAC3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1nc2scc(C(=O)O)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C11H10N2O5S/c1-5-12-9-8(6(4-19-9)11(17)18)10(16)13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H,17,18)
InChIKeyZRXKCCFVRTXRHC-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.94
Rot. Bonds4

About 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid

3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 82058839) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID82058839
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1nc2scc(C(=O)O)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C11H10N2O5S/c1-5-12-9-8(6(4-19-9)11(17)18)10(16)13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H,17,18)
InChIKeyZRXKCCFVRTXRHC-UHFFFAOYSA-N
XLogP0.94
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058901
4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058889
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 110311837
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid (CID 82058839) is 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid is Cc1nc2scc(C(=O)O)c2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is ZRXKCCFVRTXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c1-5-12-9-8(6(4-19-9)11(17)18)10(16)13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid?
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 282.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82058839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).