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

C17H15FN2O4S — CID 59652216

IUPACethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(COCc3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C17H15FN2O4S/c1-2-24-17(22)14-19-15(21)13-11(9-25-16(13)20-14)8-23-7-10-3-5-12(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20,21)
InChIKeyKLZWOPZJFQSSEZ-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.02
Rot. Bonds6

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

ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 59652216) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID59652216
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Nameethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(COCc3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C17H15FN2O4S/c1-2-24-17(22)14-19-15(21)13-11(9-25-16(13)20-14)8-23-7-10-3-5-12(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20,21)
InChIKeyKLZWOPZJFQSSEZ-UHFFFAOYSA-N
XLogP3.02
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 59652216) is ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2scc(COCc3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is KLZWOPZJFQSSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-2-24-17(22)14-19-15(21)13-11(9-25-16(13)20-14)8-23-7-10-3-5-12(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 59652216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).