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

C16H14N2O3S — CID 68663388

IUPACethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1
InChIInChI=1S/C16H14N2O3S/c1-2-21-16(20)12-9-11-14(19)17-13(18-15(11)22-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,17,18,19)
InChIKeyFUZMAOKYPGKMQN-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.75
Rot. Bonds4

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

ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 68663388) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID68663388
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Nameethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1
InChIInChI=1S/C16H14N2O3S/c1-2-21-16(20)12-9-11-14(19)17-13(18-15(11)22-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,17,18,19)
InChIKeyFUZMAOKYPGKMQN-UHFFFAOYSA-N
XLogP2.75
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-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 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 68663388) is ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1.
What is the InChIKey of ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FUZMAOKYPGKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-21-16(20)12-9-11-14(19)17-13(18-15(11)22-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68663388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).