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

C20H18FN3O6S — CID 4843866

IUPACethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)CNC(=O)c3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H18FN3O6S/c1-3-29-20(28)16-10(2)15-18(27)23-13(24-19(15)31-16)9-30-14(25)8-22-17(26)11-4-6-12(21)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyUAXRSKLDUQBONT-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.08
Rot. Bonds7

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

ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4843866) has the molecular formula C20H18FN3O6S and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4843866
Molecular FormulaC20H18FN3O6S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Nameethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)CNC(=O)c3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H18FN3O6S/c1-3-29-20(28)16-10(2)15-18(27)23-13(24-19(15)31-16)9-30-14(25)8-22-17(26)11-4-6-12(21)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyUAXRSKLDUQBONT-UHFFFAOYSA-N
XLogP2.08
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4843866) is ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)CNC(=O)c3ccc(F)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UAXRSKLDUQBONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O6S/c1-3-29-20(28)16-10(2)15-18(27)23-13(24-19(15)31-16)9-30-14(25)8-22-17(26)11-4-6-12(21)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4843866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).