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

C23H22N4O4S2 — CID 644935

IUPAC2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
InChIInChI=1S/C23H22N4O4S2/c1-31-19-6-9-21-16(13-19)12-17(14-24)23(26-21)32-15-22(28)25-18-4-7-20(8-5-18)33(29,30)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,25,28)
InChIKeyCBVFDFXPWIUTDX-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.63
Rot. Bonds7

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

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 644935) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID644935
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
InChIInChI=1S/C23H22N4O4S2/c1-31-19-6-9-21-16(13-19)12-17(14-24)23(26-21)32-15-22(28)25-18-4-7-20(8-5-18)33(29,30)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,25,28)
InChIKeyCBVFDFXPWIUTDX-UHFFFAOYSA-N
XLogP3.63
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 644935) is 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is CBVFDFXPWIUTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-31-19-6-9-21-16(13-19)12-17(14-24)23(26-21)32-15-22(28)25-18-4-7-20(8-5-18)33(29,30)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-ylsulfonylphenyl)acetamide?
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 482.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 644935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).