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

C19H17FN2O6S — CID 2451370

IUPACethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)COc3ccccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17FN2O6S/c1-3-26-19(25)16-10(2)15-17(24)21-13(22-18(15)29-16)8-28-14(23)9-27-12-7-5-4-6-11(12)20/h4-7H,3,8-9H2,1-2H3,(H,21,22,24)
InChIKeyMHCXJWFTUBOEKB-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.73
Rot. Bonds7

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

ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2451370) has the molecular formula C19H17FN2O6S and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2451370
Molecular FormulaC19H17FN2O6S
Molecular Weight420.42 g/mol
Exact Mass420.08
IUPAC Nameethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)COc3ccccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17FN2O6S/c1-3-26-19(25)16-10(2)15-17(24)21-13(22-18(15)29-16)8-28-14(23)9-27-12-7-5-4-6-11(12)20/h4-7H,3,8-9H2,1-2H3,(H,21,22,24)
InChIKeyMHCXJWFTUBOEKB-UHFFFAOYSA-N
XLogP2.73
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
ethyl 4-amino-2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557545
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 2-[(2,4-dichlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9013539
(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381021
ethyl 2-[3-(1H-indol-3-yl)propanoyloxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2554630
ethyl 2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 5124608
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074958
ethyl 2-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18226997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2451370) is ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)COc3ccccc3F)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MHCXJWFTUBOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O6S/c1-3-26-19(25)16-10(2)15-17(24)21-13(22-18(15)29-16)8-28-14(23)9-27-12-7-5-4-6-11(12)20/h4-7H,3,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).