ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C22H23F3N4O3S — CID 2399213

IUPACethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23F3N4O3S/c1-3-32-21(31)18-13(2)17-19(30)26-16(27-20(17)33-18)12-28-7-9-29(10-8-28)15-6-4-5-14(11-15)22(23,24)25/h4-6,11H,3,7-10,12H2,1-2H3,(H,26,27,30)
InChIKeyHFXOLJQXMPHCLO-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.81
Rot. Bonds5

About ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2399213) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2399213
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Nameethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23F3N4O3S/c1-3-32-21(31)18-13(2)17-19(30)26-16(27-20(17)33-18)12-28-7-9-29(10-8-28)15-6-4-5-14(11-15)22(23,24)25/h4-6,11H,3,7-10,12H2,1-2H3,(H,26,27,30)
InChIKeyHFXOLJQXMPHCLO-UHFFFAOYSA-N
XLogP3.81
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3921189
Ethyl 4-methyl-2-[[2-[methyl-(1-methylpiperidin-4-yl)amino]acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 4008008
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4876536
Ethyl 4-{[(3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 16017947
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
methyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2399200
methyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2461811
Ethyl 5-methyl-3-{[(3-methylphenyl)carbamoyl]methyl}-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 7284191
3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017746
ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 16017751
Ethyl 2-amino-4-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}thiophene-3-carboxylate
CID 1117632

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2399213) is ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HFXOLJQXMPHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-3-32-21(31)18-13(2)17-19(30)26-16(27-20(17)33-18)12-28-7-9-29(10-8-28)15-6-4-5-14(11-15)22(23,24)25/h4-6,11H,3,7-10,12H2,1-2H3,(H,26,27,30).
What are the key properties of ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 480.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2399213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).