N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide

C22H25NO2S — CID 31334457

IUPACN-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)NCCSCc1ccccc1
InChIInChI=1S/C22H25NO2S/c24-21(20-10-9-18-7-4-8-19(18)15-20)11-12-22(25)23-13-14-26-16-17-5-2-1-3-6-17/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,23,25)
InChIKeyAJMUKRBJWLRJTR-UHFFFAOYSA-N
MW367.51 g/mol
LogP4.19
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide

N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide (PubChem CID 31334457) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
PubChem CID31334457
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC NameN-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)NCCSCc1ccccc1
InChIInChI=1S/C22H25NO2S/c24-21(20-10-9-18-7-4-8-19(18)15-20)11-12-22(25)23-13-14-26-16-17-5-2-1-3-6-17/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,23,25)
InChIKeyAJMUKRBJWLRJTR-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-benzylsulfanylethyl)-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 32965914
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 119547831
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide
CID 119505485
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide;hydrochloride
CID 119505484
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
CID 21108353
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 43048242
2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid
CID 120688866
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 18114997

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide (CID 31334457) is N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)CCC2)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The InChIKey is AJMUKRBJWLRJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c24-21(20-10-9-18-7-4-8-19(18)15-20)11-12-22(25)23-13-14-26-16-17-5-2-1-3-6-17/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,23,25).
What are the key properties of N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide has a molecular weight of 367.51 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide is sourced from PubChem (CID 31334457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).