2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C23H22N4O2S — CID 1450449

IUPAC2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1
InChIInChI=1S/C23H22N4O2S/c1-29-20-8-9-21-16(13-20)12-17(14-24)23(26-21)30-15-22(28)25-18-4-6-19(7-5-18)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,25,28)
InChIKeyOFYKKLDDZXBPIR-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.45
Rot. Bonds6

About 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 1450449) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID1450449
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1
InChIInChI=1S/C23H22N4O2S/c1-29-20-8-9-21-16(13-20)12-17(14-24)23(26-21)30-15-22(28)25-18-4-6-19(7-5-18)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,25,28)
InChIKeyOFYKKLDDZXBPIR-UHFFFAOYSA-N
XLogP4.45
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450389
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812548
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812187
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1450405
N-(4-acetamidophenyl)-2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1176220
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450481
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 1433864

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 1450449) is 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is COc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is OFYKKLDDZXBPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-29-20-8-9-21-16(13-20)12-17(14-24)23(26-21)30-15-22(28)25-18-4-6-19(7-5-18)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,25,28).
What are the key properties of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 1450449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).