ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

C15H11FN2O3S — CID 59298610

IUPACethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3S/c1-2-21-15(20)12-17-13(19)11-10(7-22-14(11)18-12)8-3-5-9(16)6-4-8/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyJMQZGIDFWJEOAV-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.97
Rot. Bonds3

About ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 59298610) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID59298610
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Nameethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3S/c1-2-21-15(20)12-17-13(19)11-10(7-22-14(11)18-12)8-3-5-9(16)6-4-8/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyJMQZGIDFWJEOAV-UHFFFAOYSA-N
XLogP2.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 59298610) is ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is JMQZGIDFWJEOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-2-21-15(20)12-17-13(19)11-10(7-22-14(11)18-12)8-3-5-9(16)6-4-8/h3-7H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 59298610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).