ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate

C22H19N3O3S — CID 995334

IUPACethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1
InChIInChI=1S/C22H19N3O3S/c1-3-28-22(27)15-6-8-18(9-7-15)24-20(26)13-29-21-17(12-23)11-16-5-4-14(2)10-19(16)25-21/h4-11H,3,13H2,1-2H3,(H,24,26)
InChIKeyOBQVIRKLMQNWQK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.32
Rot. Bonds6

About ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 995334) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID995334
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1
InChIInChI=1S/C22H19N3O3S/c1-3-28-22(27)15-6-8-18(9-7-15)24-20(26)13-29-21-17(12-23)11-16-5-4-14(2)10-19(16)25-21/h4-11H,3,13H2,1-2H3,(H,24,26)
InChIKeyOBQVIRKLMQNWQK-UHFFFAOYSA-N
XLogP4.32
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
ethyl 4-[[2-(3-cyano-8-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374548
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450481
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1151269
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
N-(4-acetylphenyl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 1450283
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 995334) is ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is OBQVIRKLMQNWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-28-22(27)15-6-8-18(9-7-15)24-20(26)13-29-21-17(12-23)11-16-5-4-14(2)10-19(16)25-21/h4-11H,3,13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 995334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).