ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate

C20H20FN3O3S — CID 2817038

IUPACethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyASJLBYGIMARDMJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.40
Rot. Bonds7

About ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate

ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate (PubChem CID 2817038) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate
PubChem CID2817038
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Nameethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyASJLBYGIMARDMJ-UHFFFAOYSA-N
XLogP3.40
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate with MolForge

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Related Compounds

4-Methyl-2-(2-morpholin-4-ylethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 690946
4,6-Dimethyl-2-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carbonitrile
CID 919961
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-[[2-[3-Cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1886771
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N,N-diethylacetamide
CID 744025
2-{[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 657904
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284
2-(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1128971
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728
2-[[2-[6-Benzyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1006284
ethyl N-{[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}glycinate
CID 660162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate (CID 2817038) is ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate is CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate?
The InChIKey is ASJLBYGIMARDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate?
ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate has a molecular weight of 401.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate is sourced from PubChem (CID 2817038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).