ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate

C20H15FN2O4S — CID 17478236

IUPACethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C20H15FN2O4S/c1-2-26-20(25)14-7-8-27-16(14)9-23-11-22-18-17(19(23)24)15(10-28-18)12-3-5-13(21)6-4-12/h3-8,10-11H,2,9H2,1H3
InChIKeyOBVTXCHDNPWMTE-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate

ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate (PubChem CID 17478236) has the molecular formula C20H15FN2O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate
PubChem CID17478236
Molecular FormulaC20H15FN2O4S
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Nameethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C20H15FN2O4S/c1-2-26-20(25)14-7-8-27-16(14)9-23-11-22-18-17(19(23)24)15(10-28-18)12-3-5-13(21)6-4-12/h3-8,10-11H,2,9H2,1H3
InChIKeyOBVTXCHDNPWMTE-UHFFFAOYSA-N
XLogP4.08
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate (CID 17478236) is ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate?
The InChIKey is OBVTXCHDNPWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4S/c1-2-26-20(25)14-7-8-27-16(14)9-23-11-22-18-17(19(23)24)15(10-28-18)12-3-5-13(21)6-4-12/h3-8,10-11H,2,9H2,1H3.
What are the key properties of ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate?
ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 17478236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).