3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C14H16N2O6S — CID 28899982

IUPAC3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOCCc1nc2sc(C(=O)O)c(C)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C14H16N2O6S/c1-7-10-12(23-11(7)14(20)21)15-8(4-6-22-2)16(13(10)19)5-3-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyKCUHQXIZYADHET-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.13
Rot. Bonds7

About 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28899982) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28899982
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOCCc1nc2sc(C(=O)O)c(C)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C14H16N2O6S/c1-7-10-12(23-11(7)14(20)21)15-8(4-6-22-2)16(13(10)19)5-3-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyKCUHQXIZYADHET-UHFFFAOYSA-N
XLogP1.13
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
3-[(5-carboxyfuran-2-yl)methyl]-5-methyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28895956
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900247
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832590
2-ethyl-3-[(5-methoxycarbonylfuran-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 110832659
4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896510
3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid
CID 82032710
N-(2-methoxyethyl)-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084684
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
4-[[10-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzoic acid
CID 28895416
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28899982) is 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is COCCc1nc2sc(C(=O)O)c(C)c2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KCUHQXIZYADHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-7-10-12(23-11(7)14(20)21)15-8(4-6-22-2)16(13(10)19)5-3-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 340.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28899982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).