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

C16H12F2N2O3S — CID 2384818

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
SMILESCc1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H12F2N2O3S/c1-7-8(2)24-15-12(7)14(21)19-11(20-15)6-23-16(22)13-9(17)4-3-5-10(13)18/h3-5H,6H2,1-2H3,(H,19,20,21)
InChIKeyRADMORYDQVOMPR-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.24
Rot. Bonds3

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate (PubChem CID 2384818) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
PubChem CID2384818
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
SMILESCc1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H12F2N2O3S/c1-7-8(2)24-15-12(7)14(21)19-11(20-15)6-23-16(22)13-9(17)4-3-5-10(13)18/h3-5H,6H2,1-2H3,(H,19,20,21)
InChIKeyRADMORYDQVOMPR-UHFFFAOYSA-N
XLogP3.24
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 2,6-difluorobenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate (CID 2384818) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate is Cc1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate?
The InChIKey is RADMORYDQVOMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c1-7-8(2)24-15-12(7)14(21)19-11(20-15)6-23-16(22)13-9(17)4-3-5-10(13)18/h3-5H,6H2,1-2H3,(H,19,20,21).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate has a molecular weight of 350.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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 2,6-difluorobenzoate is sourced from PubChem (CID 2384818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).