[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H17F3N4O5S — CID 27387785

IUPAC[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H17F3N4O5S/c1-8-15-17(30)25-10(3)26-18(15)34-16(8)20(32)33-9(2)19(31)28-7-14(29)27-12-6-11(21(22,23)24)4-5-13(12)28/h4-6,9H,7H2,1-3H3,(H,27,29)(H,25,26,30)/t9-/m1/s1
InChIKeyXCUXSIQWGVFFJN-SECBINFHSA-N
MW494.45 g/mol
LogP3.15
Rot. Bonds3

About [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27387785) has the molecular formula C21H17F3N4O5S and a molecular weight of 494.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID27387785
Molecular FormulaC21H17F3N4O5S
Molecular Weight494.45 g/mol
Exact Mass494.09
IUPAC Name[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H17F3N4O5S/c1-8-15-17(30)25-10(3)26-18(15)34-16(8)20(32)33-9(2)19(31)28-7-14(29)27-12-6-11(21(22,23)24)4-5-13(12)28/h4-6,9H,7H2,1-3H3,(H,27,29)(H,25,26,30)/t9-/m1/s1
InChIKeyXCUXSIQWGVFFJN-SECBINFHSA-N
XLogP3.15
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
CID 42928997
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
CID 55417682
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-nitrobenzoate
CID 46619919
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 24669803
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 9-oxofluorene-2-carboxylate
CID 24619326
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
CID 43014983
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 43015425
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999780
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43018025
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426363

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 27387785) is [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XCUXSIQWGVFFJN-SECBINFHSA-N. The full InChI is InChI=1S/C21H17F3N4O5S/c1-8-15-17(30)25-10(3)26-18(15)34-16(8)20(32)33-9(2)19(31)28-7-14(29)27-12-6-11(21(22,23)24)4-5-13(12)28/h4-6,9H,7H2,1-3H3,(H,27,29)(H,25,26,30)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 494.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27387785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).