(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate

C23H18F3N3O3S — CID 2104170

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCc1sc2nc(COC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H18F3N3O3S/c1-12-13(2)33-21-19(12)20(30)28-18(29-21)11-32-22(31)16-8-3-4-9-17(16)27-15-7-5-6-14(10-15)23(24,25)26/h3-10,27H,11H2,1-2H3,(H,28,29,30)
InChIKeyHCWIEEKOJOFJMU-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.72
Rot. Bonds5

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 2104170) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID2104170
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCc1sc2nc(COC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H18F3N3O3S/c1-12-13(2)33-21-19(12)20(30)28-18(29-21)11-32-22(31)16-8-3-4-9-17(16)27-15-7-5-6-14(10-15)23(24,25)26/h3-10,27H,11H2,1-2H3,(H,28,29,30)
InChIKeyHCWIEEKOJOFJMU-UHFFFAOYSA-N
XLogP5.72
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate (CID 2104170) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate is Cc1sc2nc(COC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is HCWIEEKOJOFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-12-13(2)33-21-19(12)20(30)28-18(29-21)11-32-22(31)16-8-3-4-9-17(16)27-15-7-5-6-14(10-15)23(24,25)26/h3-10,27H,11H2,1-2H3,(H,28,29,30).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 473.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 2104170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).