ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate

C16H14N2O3S — CID 135495590

IUPACethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C16H14N2O3S/c1-3-21-16(20)13-12-11(9(2)22-13)15(19)18-14(17-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKeyPMVOIUAZLNZWMS-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.14
Rot. Bonds3

About ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate

ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 135495590) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID135495590
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Nameethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C16H14N2O3S/c1-3-21-16(20)13-12-11(9(2)22-13)15(19)18-14(17-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKeyPMVOIUAZLNZWMS-UHFFFAOYSA-N
XLogP3.14
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-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-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate (CID 135495590) is ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)[nH]c(-c3ccccc3)nc12.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is PMVOIUAZLNZWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-3-21-16(20)13-12-11(9(2)22-13)15(19)18-14(17-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 135495590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).