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

C20H15FN2O4S — CID 8573367

IUPACmethyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)oc1C
InChIInChI=1S/C20H15FN2O4S/c1-11-15(20(25)26-2)7-14(27-11)8-23-10-22-18-17(19(23)24)16(9-28-18)12-3-5-13(21)6-4-12/h3-7,9-10H,8H2,1-2H3
InChIKeyUMZCRUCHGZCOMB-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.00
Rot. Bonds4

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

methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 8573367) has the molecular formula C20H15FN2O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID8573367
Molecular FormulaC20H15FN2O4S
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Namemethyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)oc1C
InChIInChI=1S/C20H15FN2O4S/c1-11-15(20(25)26-2)7-14(27-11)8-23-10-22-18-17(19(23)24)16(9-28-18)12-3-5-13(21)6-4-12/h3-7,9-10H,8H2,1-2H3
InChIKeyUMZCRUCHGZCOMB-UHFFFAOYSA-N
XLogP4.00
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate (CID 8573367) is methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)oc1C.
What is the InChIKey of methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is UMZCRUCHGZCOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4S/c1-11-15(20(25)26-2)7-14(27-11)8-23-10-22-18-17(19(23)24)16(9-28-18)12-3-5-13(21)6-4-12/h3-7,9-10H,8H2,1-2H3.
What are the key properties of methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8573367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).