ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate

C17H15FN2O3S — CID 47058742

IUPACethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C17H15FN2O3S/c1-3-23-13(21)8-12-19-16(22)15-14(9(2)24-17(15)20-12)10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20,22)
InChIKeyRRHCEADHYNDSAR-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.20
Rot. Bonds4

About ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate

ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate (PubChem CID 47058742) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate
PubChem CID47058742
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Nameethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C17H15FN2O3S/c1-3-23-13(21)8-12-19-16(22)15-14(9(2)24-17(15)20-12)10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20,22)
InChIKeyRRHCEADHYNDSAR-UHFFFAOYSA-N
XLogP3.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate (CID 47058742) is ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate is CCOC(=O)Cc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate?
The InChIKey is RRHCEADHYNDSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-3-23-13(21)8-12-19-16(22)15-14(9(2)24-17(15)20-12)10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate?
ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate has a molecular weight of 346.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate is sourced from PubChem (CID 47058742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).