ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate

C21H17N3O3S2 — CID 2746311

IUPACethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccs2)c1C#N
InChIInChI=1S/C21H17N3O3S2/c1-3-27-21(26)14-11-13(2)23-20(15(14)12-22)29-17-8-5-4-7-16(17)24-19(25)18-9-6-10-28-18/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyXMZGMRABNWGIRL-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.90
Rot. Bonds6

About ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 2746311) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate
PubChem CID2746311
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Nameethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccs2)c1C#N
InChIInChI=1S/C21H17N3O3S2/c1-3-27-21(26)14-11-13(2)23-20(15(14)12-22)29-17-8-5-4-7-16(17)24-19(25)18-9-6-10-28-18/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyXMZGMRABNWGIRL-UHFFFAOYSA-N
XLogP4.90
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-cyano-6-methyl-2-[2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 2746312
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746433
ethyl 2-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696258
N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]thiophene-2-carboxamide
CID 46320810
(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate
CID 2726030
ethyl 2-[(5-oxo-5-thiophen-2-ylpentanoyl)amino]benzoate
CID 31782399
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129
ethyl 2-(1,2-thiazole-5-carbonylamino)benzoate
CID 110692261
N-[(1S)-1-cyanopropyl]thiophene-2-carboxamide
CID 130638279
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55554169
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate (CID 2746311) is ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccs2)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is XMZGMRABNWGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-3-27-21(26)14-11-13(2)23-20(15(14)12-22)29-17-8-5-4-7-16(17)24-19(25)18-9-6-10-28-18/h4-11H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-[2-(thiophene-2-carbonylamino)phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).