methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate

C25H18ClN3O4S — CID 67480959

IUPACmethyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2)cc1
InChIInChI=1S/C25H18ClN3O4S/c1-32-25(31)15-34-21-5-3-19(4-6-21)29-24(30)12-16-2-7-22(26)23(11-16)33-20-9-17(13-27)8-18(10-20)14-28/h2-11H,12,15H2,1H3,(H,29,30)
InChIKeyKZQAYSJTTQQCLO-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.32
Rot. Bonds8

About methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate

methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate (PubChem CID 67480959) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate
PubChem CID67480959
Molecular FormulaC25H18ClN3O4S
Molecular Weight491.96 g/mol
Exact Mass491.07
IUPAC Namemethyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2)cc1
InChIInChI=1S/C25H18ClN3O4S/c1-32-25(31)15-34-21-5-3-19(4-6-21)29-24(30)12-16-2-7-22(26)23(11-16)33-20-9-17(13-27)8-18(10-20)14-28/h2-11H,12,15H2,1H3,(H,29,30)
InChIKeyKZQAYSJTTQQCLO-UHFFFAOYSA-N
XLogP5.32
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
CID 67480960
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
2-[4-chloro-3-(4-cyano-2,6-dimethylphenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 58785209
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878
2-(4-chlorophenyl)-N-[4-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 23096738
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 67481765
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082
2-[3-(2-chloro-5-cyanophenoxy)-4-methoxyphenyl]-N-[2-(iodomethyl)phenyl]acetamide
CID 89385329
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22781801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate (CID 67480959) is methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2)cc1.
What is the InChIKey of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate?
The InChIKey is KZQAYSJTTQQCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-32-25(31)15-34-21-5-3-19(4-6-21)29-24(30)12-16-2-7-22(26)23(11-16)33-20-9-17(13-27)8-18(10-20)14-28/h2-11H,12,15H2,1H3,(H,29,30).
What are the key properties of methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate?
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate has a molecular weight of 491.96 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 67480959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).