5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one

C14H13F2N3O2S — CID 158168867

IUPAC5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one
SMILESC=C1CCC(n2c(C)nc3csc(C(F)F)c3c2=O)C(=O)N1
InChIInChI=1S/C14H13F2N3O2S/c1-6-3-4-9(13(20)17-6)19-7(2)18-8-5-22-11(12(15)16)10(8)14(19)21/h5,9,12H,1,3-4H2,2H3,(H,17,20)
InChIKeyFOXMNEZXBUZULS-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.67
Rot. Bonds2

About 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one

5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one (PubChem CID 158168867) has the molecular formula C14H13F2N3O2S and a molecular weight of 325.34 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one
PubChem CID158168867
Molecular FormulaC14H13F2N3O2S
Molecular Weight325.34 g/mol
Exact Mass325.07
IUPAC Name5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one
SMILESC=C1CCC(n2c(C)nc3csc(C(F)F)c3c2=O)C(=O)N1
InChIInChI=1S/C14H13F2N3O2S/c1-6-3-4-9(13(20)17-6)19-7(2)18-8-5-22-11(12(15)16)10(8)14(19)21/h5,9,12H,1,3-4H2,2H3,(H,17,20)
InChIKeyFOXMNEZXBUZULS-UHFFFAOYSA-N
XLogP2.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one (CID 158168867) is 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one is C=C1CCC(n2c(C)nc3csc(C(F)F)c3c2=O)C(=O)N1.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one?
The InChIKey is FOXMNEZXBUZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2S/c1-6-3-4-9(13(20)17-6)19-7(2)18-8-5-22-11(12(15)16)10(8)14(19)21/h5,9,12H,1,3-4H2,2H3,(H,17,20).
What are the key properties of 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one?
5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one has a molecular weight of 325.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 158168867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).