[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C23H24ClNO4S — CID 46793439

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H24ClNO4S/c1-30-12-11-20(25-22(27)18-7-2-3-8-19(18)24)23(28)29-14-21(26)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,25,27)
InChIKeyZZMCZJIUZDJKAU-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.11
Rot. Bonds9

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 46793439) has the molecular formula C23H24ClNO4S and a molecular weight of 445.97 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID46793439
Molecular FormulaC23H24ClNO4S
Molecular Weight445.97 g/mol
Exact Mass445.11
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H24ClNO4S/c1-30-12-11-20(25-22(27)18-7-2-3-8-19(18)24)23(28)29-14-21(26)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,25,27)
InChIKeyZZMCZJIUZDJKAU-UHFFFAOYSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570866
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 5126985
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7564059
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42986912

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 46793439) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is ZZMCZJIUZDJKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S/c1-30-12-11-20(25-22(27)18-7-2-3-8-19(18)24)23(28)29-14-21(26)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,25,27).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 445.97 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 46793439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).