N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide

C21H20N2O2S — CID 56528744

IUPACN-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1ccnc2ccccc12
InChIInChI=1S/C21H20N2O2S/c1-15(24)16-7-2-5-10-19(16)23-21(25)11-6-14-26-20-12-13-22-18-9-4-3-8-17(18)20/h2-5,7-10,12-13H,6,11,14H2,1H3,(H,23,25)
InChIKeyUVLOMVCBUKFJSO-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.95
Rot. Bonds7

About N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide

N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide (PubChem CID 56528744) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide
PubChem CID56528744
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC NameN-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCSc1ccnc2ccccc12
InChIInChI=1S/C21H20N2O2S/c1-15(24)16-7-2-5-10-19(16)23-21(25)11-6-14-26-20-12-13-22-18-9-4-3-8-17(18)20/h2-5,7-10,12-13H,6,11,14H2,1H3,(H,23,25)
InChIKeyUVLOMVCBUKFJSO-UHFFFAOYSA-N
XLogP4.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-quinolin-4-ylsulfanylacetohydrazide
CID 57355260
N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55421220
N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55420195
N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51492550
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
N-(2-acetylphenyl)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30360208
N,N'-bis[2-(dimethylcarbamoyl)phenyl]pentanediamide
CID 4943067
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide?
The IUPAC name of N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide (CID 56528744) is N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide is CC(=O)c1ccccc1NC(=O)CCCSc1ccnc2ccccc12.
What is the InChIKey of N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide?
The InChIKey is UVLOMVCBUKFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-15(24)16-7-2-5-10-19(16)23-21(25)11-6-14-26-20-12-13-22-18-9-4-3-8-17(18)20/h2-5,7-10,12-13H,6,11,14H2,1H3,(H,23,25).
What are the key properties of N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide?
N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide has a molecular weight of 364.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-quinolin-4-ylsulfanylbutanamide is sourced from PubChem (CID 56528744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).