methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate

C22H19N3O4S — CID 995960

IUPACmethyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c(C#N)cc2c1
InChIInChI=1S/C22H19N3O4S/c1-3-29-18-8-9-19-15(11-18)10-16(12-23)21(25-19)30-13-20(26)24-17-6-4-14(5-7-17)22(27)28-2/h4-11H,3,13H2,1-2H3,(H,24,26)
InChIKeyZLBRGEWSZMYGNB-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.02
Rot. Bonds7

About methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 995960) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID995960
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Namemethyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c(C#N)cc2c1
InChIInChI=1S/C22H19N3O4S/c1-3-29-18-8-9-19-15(11-18)10-16(12-23)21(25-19)30-13-20(26)24-17-6-4-14(5-7-17)22(27)28-2/h4-11H,3,13H2,1-2H3,(H,24,26)
InChIKeyZLBRGEWSZMYGNB-UHFFFAOYSA-N
XLogP4.02
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450389
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1450449
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 1143750

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 995960) is methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate is CCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c(C#N)cc2c1.
What is the InChIKey of methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is ZLBRGEWSZMYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-29-18-8-9-19-15(11-18)10-16(12-23)21(25-19)30-13-20(26)24-17-6-4-14(5-7-17)22(27)28-2/h4-11H,3,13H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 421.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 995960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).