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

C17H14F2N2O4S — CID 2394800

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
SMILESCc1sc2nc(COC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14F2N2O4S/c1-8-9(2)26-15-13(8)14(22)20-12(21-15)7-24-16(23)10-4-3-5-11(6-10)25-17(18)19/h3-6,17H,7H2,1-2H3,(H,20,21,22)
InChIKeyXQLJTRSKGRULMR-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.56
Rot. Bonds5

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate (PubChem CID 2394800) has the molecular formula C17H14F2N2O4S and a molecular weight of 380.37 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
PubChem CID2394800
Molecular FormulaC17H14F2N2O4S
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
SMILESCc1sc2nc(COC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14F2N2O4S/c1-8-9(2)26-15-13(8)14(22)20-12(21-15)7-24-16(23)10-4-3-5-11(6-10)25-17(18)19/h3-6,17H,7H2,1-2H3,(H,20,21,22)
InChIKeyXQLJTRSKGRULMR-UHFFFAOYSA-N
XLogP3.56
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
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 3-(difluoromethoxy)benzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate (CID 2394800) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate is Cc1sc2nc(COC(=O)c3cccc(OC(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 3-(difluoromethoxy)benzoate?
The InChIKey is XQLJTRSKGRULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4S/c1-8-9(2)26-15-13(8)14(22)20-12(21-15)7-24-16(23)10-4-3-5-11(6-10)25-17(18)19/h3-6,17H,7H2,1-2H3,(H,20,21,22).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate has a molecular weight of 380.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 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 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2394800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).