ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H14F2N2O5S — CID 2408640

IUPACethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C18H14F2N2O5S/c1-3-26-18(25)14-8(2)12-15(23)21-11(22-16(12)28-14)7-27-17(24)13-9(19)5-4-6-10(13)20/h4-6H,3,7H2,1-2H3,(H,21,22,23)
InChIKeyDREHKGWONFIQIK-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2408640) has the molecular formula C18H14F2N2O5S and a molecular weight of 408.38 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2408640
Molecular FormulaC18H14F2N2O5S
Molecular Weight408.38 g/mol
Exact Mass408.06
IUPAC Nameethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C18H14F2N2O5S/c1-3-26-18(25)14-8(2)12-15(23)21-11(22-16(12)28-14)7-27-17(24)13-9(19)5-4-6-10(13)20/h4-6H,3,7H2,1-2H3,(H,21,22,23)
InChIKeyDREHKGWONFIQIK-UHFFFAOYSA-N
XLogP3.10
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2408640) is ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DREHKGWONFIQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5S/c1-3-26-18(25)14-8(2)12-15(23)21-11(22-16(12)28-14)7-27-17(24)13-9(19)5-4-6-10(13)20/h4-6H,3,7H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 408.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2408640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).