3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione

C13H11F2N3O3S — CID 139550721

IUPAC3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione
SMILESCc1nc2csc(C(F)F)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C13H11F2N3O3S/c1-5-16-6-4-22-10(11(14)15)9(6)13(21)18(5)7-2-3-8(19)17-12(7)20/h4,7,11H,2-3H2,1H3,(H,17,19,20)
InChIKeyCPLAVEJVLJEJON-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.68
Rot. Bonds2

About 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione

3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione (PubChem CID 139550721) has the molecular formula C13H11F2N3O3S and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione
PubChem CID139550721
Molecular FormulaC13H11F2N3O3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC Name3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione
SMILESCc1nc2csc(C(F)F)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C13H11F2N3O3S/c1-5-16-6-4-22-10(11(14)15)9(6)13(21)18(5)7-2-3-8(19)17-12(7)20/h4,7,11H,2-3H2,1H3,(H,17,19,20)
InChIKeyCPLAVEJVLJEJON-UHFFFAOYSA-N
XLogP1.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione (CID 139550721) is 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione is Cc1nc2csc(C(F)F)c2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione?
The InChIKey is CPLAVEJVLJEJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3S/c1-5-16-6-4-22-10(11(14)15)9(6)13(21)18(5)7-2-3-8(19)17-12(7)20/h4,7,11H,2-3H2,1H3,(H,17,19,20).
What are the key properties of 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione?
3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione has a molecular weight of 327.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 139550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).