ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate

C24H19F3N4O3S2 — CID 2795969

IUPACethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C)nc1Sc1ccccc1NC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C24H19F3N4O3S2/c1-3-34-22(32)18-12-15(13-28)14(2)29-21(18)35-20-7-5-4-6-19(20)31-23(33)30-16-8-10-17(11-9-16)36-24(25,26)27/h4-12H,3H2,1-2H3,(H2,30,31,33)
InChIKeyOPDMDNYXVKXTNR-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.85
Rot. Bonds7

About ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate

ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate (PubChem CID 2795969) has the molecular formula C24H19F3N4O3S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate
PubChem CID2795969
Molecular FormulaC24H19F3N4O3S2
Molecular Weight532.57 g/mol
Exact Mass532.09
IUPAC Nameethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C)nc1Sc1ccccc1NC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C24H19F3N4O3S2/c1-3-34-22(32)18-12-15(13-28)14(2)29-21(18)35-20-7-5-4-6-19(20)31-23(33)30-16-8-10-17(11-9-16)36-24(25,26)27/h4-12H,3H2,1-2H3,(H2,30,31,33)
InChIKeyOPDMDNYXVKXTNR-UHFFFAOYSA-N
XLogP6.85
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate (CID 2795969) is ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(C)nc1Sc1ccccc1NC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate?
The InChIKey is OPDMDNYXVKXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S2/c1-3-34-22(32)18-12-15(13-28)14(2)29-21(18)35-20-7-5-4-6-19(20)31-23(33)30-16-8-10-17(11-9-16)36-24(25,26)27/h4-12H,3H2,1-2H3,(H2,30,31,33).
What are the key properties of ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-[2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2795969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).