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

C11H12N2O3S — CID 3236101

IUPACethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H12N2O3S/c1-4-16-11(15)8-12-9(14)7-5(2)6(3)17-10(7)13-8/h4H2,1-3H3,(H,12,13,14)
InChIKeyUPTDWOFJWHJJDL-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.78
Rot. Bonds2

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

ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 3236101) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID3236101
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Nameethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H12N2O3S/c1-4-16-11(15)8-12-9(14)7-5(2)6(3)17-10(7)13-8/h4H2,1-3H3,(H,12,13,14)
InChIKeyUPTDWOFJWHJJDL-UHFFFAOYSA-N
XLogP1.78
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate 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 ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 3236101) is ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is UPTDWOFJWHJJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-4-16-11(15)8-12-9(14)7-5(2)6(3)17-10(7)13-8/h4H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 3236101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).