7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one

C13H7F3N2O3S — CID 169095233

IUPAC7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one
SMILESCS(=O)(=O)c1ccc2c(c1)C(=O)c1nc(C(F)(F)F)ncc1-2
InChIInChI=1S/C13H7F3N2O3S/c1-22(20,21)6-2-3-7-8(4-6)11(19)10-9(7)5-17-12(18-10)13(14,15)16/h2-5H,1H3
InChIKeyCWLJUPATZQMELK-UHFFFAOYSA-N
MW328.27 g/mol
LogP2.11
Rot. Bonds1

About 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one

7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one (PubChem CID 169095233) has the molecular formula C13H7F3N2O3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one.

Molecular Properties

Compound Name7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one
PubChem CID169095233
Molecular FormulaC13H7F3N2O3S
Molecular Weight328.27 g/mol
Exact Mass328.01
IUPAC Name7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one
SMILESCS(=O)(=O)c1ccc2c(c1)C(=O)c1nc(C(F)(F)F)ncc1-2
InChIInChI=1S/C13H7F3N2O3S/c1-22(20,21)6-2-3-7-8(4-6)11(19)10-9(7)5-17-12(18-10)13(14,15)16/h2-5H,1H3
InChIKeyCWLJUPATZQMELK-UHFFFAOYSA-N
XLogP2.11
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one?
The IUPAC name of 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one (CID 169095233) is 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one.
What is the SMILES notation for 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one?
The canonical SMILES for 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one is CS(=O)(=O)c1ccc2c(c1)C(=O)c1nc(C(F)(F)F)ncc1-2.
What is the InChIKey of 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one?
The InChIKey is CWLJUPATZQMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3S/c1-22(20,21)6-2-3-7-8(4-6)11(19)10-9(7)5-17-12(18-10)13(14,15)16/h2-5H,1H3.
What are the key properties of 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one?
7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one has a molecular weight of 328.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2-(trifluoromethyl)indeno[2,1-d]pyrimidin-9-one is sourced from PubChem (CID 169095233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).