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

C11H12N2O3S — CID 135666247

IUPACethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)[nH]c(C)nc12
InChIInChI=1S/C11H12N2O3S/c1-4-16-11(15)9-8-7(5(2)17-9)10(14)13-6(3)12-8/h4H2,1-3H3,(H,12,13,14)
InChIKeyLAMJWBNMYBKVCC-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.78
Rot. Bonds2

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

ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 135666247) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID135666247
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Nameethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)[nH]c(C)nc12
InChIInChI=1S/C11H12N2O3S/c1-4-16-11(15)9-8-7(5(2)17-9)10(14)13-6(3)12-8/h4H2,1-3H3,(H,12,13,14)
InChIKeyLAMJWBNMYBKVCC-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate (CID 135666247) is ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)[nH]c(C)nc12.
What is the InChIKey of ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is LAMJWBNMYBKVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-4-16-11(15)9-8-7(5(2)17-9)10(14)13-6(3)12-8/h4H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-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 2,5-dimethyl-4-oxo-3H-thieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 135666247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).