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

C13H11F2N3O3S — CID 139550821

IUPAC3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione
SMILESCc1nc2sc(C(F)F)cc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C13H11F2N3O3S/c1-5-16-12-6(4-8(22-12)10(14)15)13(21)18(5)7-2-3-9(19)17-11(7)20/h4,7,10H,2-3H2,1H3,(H,17,19,20)
InChIKeyLIYSWNMRRCWAKT-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.68
Rot. Bonds2

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

3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione (PubChem CID 139550821) has the molecular formula C13H11F2N3O3S and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione
PubChem CID139550821
Molecular FormulaC13H11F2N3O3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC Name3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione
SMILESCc1nc2sc(C(F)F)cc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C13H11F2N3O3S/c1-5-16-12-6(4-8(22-12)10(14)15)13(21)18(5)7-2-3-9(19)17-11(7)20/h4,7,10H,2-3H2,1H3,(H,17,19,20)
InChIKeyLIYSWNMRRCWAKT-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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Related Compounds

N-cyclopentyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158349
N-isopropyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059275
N-allyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158353
N-allyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158417
N-(sec-butyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3329816
N-(sec-butyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3589942
N-cyclohexyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 733723
N-(sec-butyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 3243636
2-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862362
N-(2,6-Difluorophenyl)-2-{6-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidin-3-YL}acetamide
CID 3648839
4-[(4-Hydroxy-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl)carbonyl]piperazin-2-one
CID 53368243
9-methyl-4-oxo-N-propyl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059282

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione (CID 139550821) is 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione is Cc1nc2sc(C(F)F)cc2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione?
The InChIKey is LIYSWNMRRCWAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3S/c1-5-16-12-6(4-8(22-12)10(14)15)13(21)18(5)7-2-3-9(19)17-11(7)20/h4,7,10H,2-3H2,1H3,(H,17,19,20).
What are the key properties of 3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione?
3-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-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-[6-(difluoromethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 139550821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).