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

C20H20ClN3O3S — CID 2817039

IUPACethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O3S/c1-4-27-19(26)11-24(16-7-5-6-15(21)9-16)18(25)12-28-20-17(10-22)13(2)8-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyNCMPFEUUIDBJRI-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.91
Rot. Bonds7

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

ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate (PubChem CID 2817039) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate
PubChem CID2817039
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Nameethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O3S/c1-4-27-19(26)11-24(16-7-5-6-15(21)9-16)18(25)12-28-20-17(10-22)13(2)8-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyNCMPFEUUIDBJRI-UHFFFAOYSA-N
XLogP3.91
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl N-{[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}glycinate
CID 660162
Ethyl {[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]thio}acetate
CID 1068812
2-[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 714282
4,6-Dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}pyridine-3-carbonitrile
CID 703070
4-(2-Chlorophenyl)-6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 1147287
ethyl 2-(N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-fluoroanilino)acetate
CID 2817038
N-benzyl-2-[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-ethylacetamide
CID 1266525
6-(4-Chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2712110
2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-fluorophenyl)-N-methylacetamide
CID 162689285
2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,4-difluorophenyl)-N-methylacetamide
CID 162689293
Acetamide, N-(4-chlorobenzyl)-2-(3-cyano-4,6-dimethylpyridin-2-ylsulfanyl)-
CID 714430
Ethyl {[4-(4-chlorophenyl)-3-cyano-6-phenylpyridin-2-yl]sulfanyl}acetate
CID 1870152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate (CID 2817039) is ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate?
The InChIKey is NCMPFEUUIDBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-4-27-19(26)11-24(16-7-5-6-15(21)9-16)18(25)12-28-20-17(10-22)13(2)8-14(3)23-20/h5-9H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate?
ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate has a molecular weight of 417.92 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 2817039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).