ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate

C23H14Cl2F3N3O3S — CID 2746433

IUPACethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C23H14Cl2F3N3O3S/c1-2-34-22(33)16-9-13(11-29)21(31-19(16)23(26,27)28)35-18-6-4-3-5-17(18)30-20(32)12-7-14(24)10-15(25)8-12/h3-10H,2H2,1H3,(H,30,32)
InChIKeyJCDPZSURMLTYLK-UHFFFAOYSA-N
MW540.35 g/mol
LogP6.86
Rot. Bonds6

About ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746433) has the molecular formula C23H14Cl2F3N3O3S and a molecular weight of 540.35 g/mol. Its IUPAC name is ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746433
Molecular FormulaC23H14Cl2F3N3O3S
Molecular Weight540.35 g/mol
Exact Mass539.01
IUPAC Nameethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C23H14Cl2F3N3O3S/c1-2-34-22(33)16-9-13(11-29)21(31-19(16)23(26,27)28)35-18-6-4-3-5-17(18)30-20(32)12-7-14(24)10-15(25)8-12/h3-10H,2H2,1H3,(H,30,32)
InChIKeyJCDPZSURMLTYLK-UHFFFAOYSA-N
XLogP6.86
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.35
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 2746312
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 2746311
ethyl 2-[[2-[(2-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222691
5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 2321178
ethyl 5-cyano-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752131
ethyl 2-[(3,5-dichlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166980
3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide
CID 101246497
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
3,5-dichloro-N-(2-ethoxyphenyl)benzamide
CID 2442507
ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752270

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746433) is ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2cc(Cl)cc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is JCDPZSURMLTYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N3O3S/c1-2-34-22(33)16-9-13(11-29)21(31-19(16)23(26,27)28)35-18-6-4-3-5-17(18)30-20(32)12-7-14(24)10-15(25)8-12/h3-10H,2H2,1H3,(H,30,32).
What are the key properties of ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 540.35 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).