ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate

C20H21FN4O3S — CID 9023058

IUPACethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C20H21FN4O3S/c1-2-28-20(27)25-9-7-24(8-10-25)11-16-22-18(26)17-15(12-29-19(17)23-16)13-3-5-14(21)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,22,23,26)
InChIKeyBZPARBRMLZUPIQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.06
Rot. Bonds4

About ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 9023058) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID9023058
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Nameethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C20H21FN4O3S/c1-2-28-20(27)25-9-7-24(8-10-25)11-16-22-18(26)17-15(12-29-19(17)23-16)13-3-5-14(21)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,22,23,26)
InChIKeyBZPARBRMLZUPIQ-UHFFFAOYSA-N
XLogP3.06
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate (CID 9023058) is ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BZPARBRMLZUPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-2-28-20(27)25-9-7-24(8-10-25)11-16-22-18(26)17-15(12-29-19(17)23-16)13-3-5-14(21)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,22,23,26).
What are the key properties of ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 9023058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).