methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate

C12H13F3N2O3S — CID 79874361

IUPACmethyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C12H13F3N2O3S/c1-6(11(19)20-2)5-21-10-7(9(16)18)3-4-8(17-10)12(13,14)15/h3-4,6H,5H2,1-2H3,(H2,16,18)
InChIKeyXMUGKJAREUGEJT-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate

methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate (PubChem CID 79874361) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate
PubChem CID79874361
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Namemethyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C12H13F3N2O3S/c1-6(11(19)20-2)5-21-10-7(9(16)18)3-4-8(17-10)12(13,14)15/h3-4,6H,5H2,1-2H3,(H2,16,18)
InChIKeyXMUGKJAREUGEJT-UHFFFAOYSA-N
XLogP2.10
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate (CID 79874361) is methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nc(C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate?
The InChIKey is XMUGKJAREUGEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-6(11(19)20-2)5-21-10-7(9(16)18)3-4-8(17-10)12(13,14)15/h3-4,6H,5H2,1-2H3,(H2,16,18).
What are the key properties of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate?
methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate has a molecular weight of 322.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 79874361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).