ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate

C16H16N2O3S — CID 5194791

IUPACethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(c1ccccc1)NC2=O
InChIInChI=1S/C16H16N2O3S/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/h4-8,14,17H,3H2,1-2H3,(H,18,19)
InChIKeyHJSGHISPHUDNQM-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.09
Rot. Bonds3

About ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate

ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 5194791) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID5194791
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(c1ccccc1)NC2=O
InChIInChI=1S/C16H16N2O3S/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/h4-8,14,17H,3H2,1-2H3,(H,18,19)
InChIKeyHJSGHISPHUDNQM-UHFFFAOYSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate (CID 5194791) is ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC(c1ccccc1)NC2=O.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HJSGHISPHUDNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/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/h4-8,14,17H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 5194791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).