N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide

C16H12F3N3O2S — CID 171053495

IUPACN-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide
SMILESCc1sc2nc(NC(=O)c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H12F3N3O2S/c1-7-8(2)25-14-11(7)13(24)21-15(22-14)20-12(23)9-5-3-4-6-10(9)16(17,18)19/h3-6H,1-2H3,(H2,20,21,22,23,24)
InChIKeyCUYZUPVUSPGISL-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.87
Rot. Bonds2

About N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide

N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 171053495) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID171053495
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC NameN-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide
SMILESCc1sc2nc(NC(=O)c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H12F3N3O2S/c1-7-8(2)25-14-11(7)13(24)21-15(22-14)20-12(23)9-5-3-4-6-10(9)16(17,18)19/h3-6H,1-2H3,(H2,20,21,22,23,24)
InChIKeyCUYZUPVUSPGISL-UHFFFAOYSA-N
XLogP3.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide (CID 171053495) is N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide is Cc1sc2nc(NC(=O)c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C.
What is the InChIKey of N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is CUYZUPVUSPGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-7-8(2)25-14-11(7)13(24)21-15(22-14)20-12(23)9-5-3-4-6-10(9)16(17,18)19/h3-6H,1-2H3,(H2,20,21,22,23,24).
What are the key properties of N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide?
N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 367.35 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 171053495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).