ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate

C22H19N3O4S — CID 1164470

IUPACethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1
InChIInChI=1S/C22H19N3O4S/c1-3-29-22(27)14-4-6-17(7-5-14)24-20(26)13-30-21-16(12-23)10-15-11-18(28-2)8-9-19(15)25-21/h4-11H,3,13H2,1-2H3,(H,24,26)
InChIKeyKFYGTTOIJVLEFH-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.02
Rot. Bonds7

About ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1164470) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1164470
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Nameethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1
InChIInChI=1S/C22H19N3O4S/c1-3-29-22(27)14-4-6-17(7-5-14)24-20(26)13-30-21-16(12-23)10-15-11-18(28-2)8-9-19(15)25-21/h4-11H,3,13H2,1-2H3,(H,24,26)
InChIKeyKFYGTTOIJVLEFH-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

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Related Compounds

Ethyl 3-cyano-6-ethyl-2-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-5,6,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
CID 1301937
Ethyl 4-(2-Cyanoethylsulfanyl)-6-Methoxy-Quinoline-3-Carboxylate
CID 57385803
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
5-[[2-(7-Methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxamide
CID 2531341
Butyl 4-[(6-methoxy-2-methyl-4-quinolyl)amino]benzoate
CID 3304735
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
Ethyl 4-(2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamido)benzoate
CID 4179349
N-(4-ethoxyphenyl)-6-methoxythieno[2,3-b]quinoline-2-carboxamide
CID 15990496
Ethyl 3-{6-methoxythieno[2,3-B]quinoline-2-amido}benzoate
CID 15990518
Ethyl 4-(2-cyanoethylsulfanyl)-6-phenylmethoxyquinoline-3-carboxylate
CID 145959066
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 659886
2-[[3-cyano-4-(2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N-(2-methylphenyl)acetamide
CID 660052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 1164470) is ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is KFYGTTOIJVLEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-29-22(27)14-4-6-17(7-5-14)24-20(26)13-30-21-16(12-23)10-15-11-18(28-2)8-9-19(15)25-21/h4-11H,3,13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(3-cyano-6-methoxyquinolin-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 ethyl 4-[[2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1164470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).