ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C23H18FN3O4S — CID 40913682

IUPACethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C23H18FN3O4S/c1-2-31-23(30)16-5-3-4-6-18(16)26-19(28)11-27-13-25-21-20(22(27)29)17(12-32-21)14-7-9-15(24)10-8-14/h3-10,12-13H,2,11H2,1H3,(H,26,28)
InChIKeyVWAXWENWNXNNBU-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.08
Rot. Bonds6

About ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40913682) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40913682
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Nameethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C23H18FN3O4S/c1-2-31-23(30)16-5-3-4-6-18(16)26-19(28)11-27-13-25-21-20(22(27)29)17(12-32-21)14-7-9-15(24)10-8-14/h3-10,12-13H,2,11H2,1H3,(H,26,28)
InChIKeyVWAXWENWNXNNBU-UHFFFAOYSA-N
XLogP4.08
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-({[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1189795
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105201
Ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2431073
N-(2-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2570299
Ethyl 3-{[(2-fluorophenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 1078243
Ethyl 3-{[(3,5-dimethylphenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 1689018
Ethyl 2-{3-ethyl-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-amido}benzoate
CID 15991117
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(2-methylbenzamido)benzoate
CID 16027676
Ethyl 4,5-dimethyl-2-[[2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 1665919
Methyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105026
Methyl 2-(2-{[3-(butan-2-YL)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamido)benzoate
CID 4524573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40913682) is ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is VWAXWENWNXNNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-2-31-23(30)16-5-3-4-6-18(16)26-19(28)11-27-13-25-21-20(22(27)29)17(12-32-21)14-7-9-15(24)10-8-14/h3-10,12-13H,2,11H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 451.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40913682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).