2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

C20H18N4OS — CID 1433821

IUPAC2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1
InChIInChI=1S/C20H18N4OS/c1-24(2)17-9-7-16(8-10-17)22-19(25)13-26-20-15(12-21)11-14-5-3-4-6-18(14)23-20/h3-11H,13H2,1-2H3,(H,22,25)
InChIKeyFTSMHYHGAOKGJF-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.90
Rot. Bonds5

About 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 1433821) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID1433821
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1
InChIInChI=1S/C20H18N4OS/c1-24(2)17-9-7-16(8-10-17)22-19(25)13-26-20-15(12-21)11-14-5-3-4-6-18(14)23-20/h3-11H,13H2,1-2H3,(H,22,25)
InChIKeyFTSMHYHGAOKGJF-UHFFFAOYSA-N
XLogP3.90
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (CID 1433821) is 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1.
What is the InChIKey of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is FTSMHYHGAOKGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-24(2)17-9-7-16(8-10-17)22-19(25)13-26-20-15(12-21)11-14-5-3-4-6-18(14)23-20/h3-11H,13H2,1-2H3,(H,22,25).
What are the key properties of 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 1433821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).