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

C12H13F3N2O3S — CID 79874360

IUPACmethyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C12H13F3N2O3S/c1-6(5-9(18)20-2)21-11-7(10(16)19)3-4-8(17-11)12(13,14)15/h3-4,6H,5H2,1-2H3,(H2,16,19)
InChIKeyUDAFISMQUIRDEE-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.24
Rot. Bonds5

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

methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (PubChem CID 79874360) 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]butanoate.

Molecular Properties

Compound Namemethyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
PubChem CID79874360
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Namemethyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C12H13F3N2O3S/c1-6(5-9(18)20-2)21-11-7(10(16)19)3-4-8(17-11)12(13,14)15/h3-4,6H,5H2,1-2H3,(H2,16,19)
InChIKeyUDAFISMQUIRDEE-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
Ethyl {[3-(aminocarbonyl)-5-ethyl-4,6-dimethyl-2-pyridinyl]thio}acetate
CID 969569
Ethyl {[5-acetyl-3-(aminocarbonyl)-6-methyl-2-pyridinyl]thio}acetate
CID 975054
Methyl {[3-(aminocarbonyl)-4,5,6-trimethyl-2-pyridinyl]thio}acetate
CID 2108154
4,6-Dimethyl-2-methylsulfanyl-nicotinamide
CID 601656
4,6-Dimethyl-2-propylsulfanyl-nicotinamide
CID 2906254
Ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
CID 717108
2-(Methylthio)-6-phenylnicotinamide
CID 2215090
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)thio]nicotinamide
CID 4324305
2-Ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79879656
N-cyclohexyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 91348728
2-Ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 117779820

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The IUPAC name of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (CID 79874360) is methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The canonical SMILES for methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate is COC(=O)CC(C)Sc1nc(C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The InChIKey is UDAFISMQUIRDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-6(5-9(18)20-2)21-11-7(10(16)19)3-4-8(17-11)12(13,14)15/h3-4,6H,5H2,1-2H3,(H2,16,19).
What are the key properties of methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate has a molecular weight of 322.31 g/mol, XLogP of 2.24, 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]butanoate is sourced from PubChem (CID 79874360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).