2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C12H12N2O5S2 — CID 2144617

IUPAC2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)CSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C12H12N2O5S2/c1-3-19-6(15)4-20-12-13-9(16)7-5(2)8(11(17)18)21-10(7)14-12/h3-4H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyVYNGRGLLPBVZMN-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.65
Rot. Bonds5

About 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2144617) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2144617
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)CSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C12H12N2O5S2/c1-3-19-6(15)4-20-12-13-9(16)7-5(2)8(11(17)18)21-10(7)14-12/h3-4H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyVYNGRGLLPBVZMN-UHFFFAOYSA-N
XLogP1.65
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2144617) is 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCOC(=O)CSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VYNGRGLLPBVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c1-3-19-6(15)4-20-12-13-9(16)7-5(2)8(11(17)18)21-10(7)14-12/h3-4H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2144617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).