N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide

C21H18ClN3OS — CID 43812152

IUPACN-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
SMILESCC(C)c1ccc2nc(SCC(=O)Nc3ccccc3Cl)c(C#N)cc2c1
InChIInChI=1S/C21H18ClN3OS/c1-13(2)14-7-8-18-15(9-14)10-16(11-23)21(25-18)27-12-20(26)24-19-6-4-3-5-17(19)22/h3-10,13H,12H2,1-2H3,(H,24,26)
InChIKeyAOFCGKWODQHKGG-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.61
Rot. Bonds5

About N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide

N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide (PubChem CID 43812152) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
PubChem CID43812152
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC NameN-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
SMILESCC(C)c1ccc2nc(SCC(=O)Nc3ccccc3Cl)c(C#N)cc2c1
InChIInChI=1S/C21H18ClN3OS/c1-13(2)14-7-8-18-15(9-14)10-16(11-23)21(25-18)27-12-20(26)24-19-6-4-3-5-17(19)22/h3-10,13H,12H2,1-2H3,(H,24,26)
InChIKeyAOFCGKWODQHKGG-UHFFFAOYSA-N
XLogP5.61
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
N-[(2R)-butan-2-yl]-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 7383493
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43812155
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 43812159
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
N-(5-chloro-2-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1207078
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 155278627
2-(3-cyanoquinolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 1433839

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide (CID 43812152) is N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide is CC(C)c1ccc2nc(SCC(=O)Nc3ccccc3Cl)c(C#N)cc2c1.
What is the InChIKey of N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide?
The InChIKey is AOFCGKWODQHKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-13(2)14-7-8-18-15(9-14)10-16(11-23)21(25-18)27-12-20(26)24-19-6-4-3-5-17(19)22/h3-10,13H,12H2,1-2H3,(H,24,26).
What are the key properties of N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide?
N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide has a molecular weight of 395.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 43812152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).