ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate

C24H18F3N3O3S — CID 2746312

IUPACethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C24H18F3N3O3S/c1-3-33-23(32)17-11-14(2)29-22(18(17)13-28)34-20-10-5-4-9-19(20)30-21(31)15-7-6-8-16(12-15)24(25,26)27/h4-12H,3H2,1-2H3,(H,30,31)
InChIKeyRTJWLZYNNWEGDY-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.86
Rot. Bonds6

About ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 2746312) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID2746312
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Nameethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C24H18F3N3O3S/c1-3-33-23(32)17-11-14(2)29-22(18(17)13-28)34-20-10-5-4-9-19(20)30-21(31)15-7-6-8-16(12-15)24(25,26)27/h4-12H,3H2,1-2H3,(H,30,31)
InChIKeyRTJWLZYNNWEGDY-UHFFFAOYSA-N
XLogP5.86
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 2746311
ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746433
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 155256709
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969220
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 2678500
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate (CID 2746312) is ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is RTJWLZYNNWEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c1-3-33-23(32)17-11-14(2)29-22(18(17)13-28)34-20-10-5-4-9-19(20)30-21(31)15-7-6-8-16(12-15)24(25,26)27/h4-12H,3H2,1-2H3,(H,30,31).
What are the key properties of ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2746312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).