[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C24H27NO4S — CID 7429941

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)c(C)c1
InChIInChI=1S/C24H27NO4S/c1-15-7-10-21(16(2)11-15)25-22(26)13-30-14-23(27)29-17(3)24(28)20-9-8-18-5-4-6-19(18)12-20/h7-12,17H,4-6,13-14H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyNCZGQVUOWXPHCI-KRWDZBQOSA-N
MW425.55 g/mol
LogP4.28
Rot. Bonds8

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7429941) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7429941
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)c(C)c1
InChIInChI=1S/C24H27NO4S/c1-15-7-10-21(16(2)11-15)25-22(26)13-30-14-23(27)29-17(3)24(28)20-9-8-18-5-4-6-19(18)12-20/h7-12,17H,4-6,13-14H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyNCZGQVUOWXPHCI-KRWDZBQOSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429835
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 51419493
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251757
methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
CID 35250339
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7973944
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821497

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7429941) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)c(C)c1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is NCZGQVUOWXPHCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-15-7-10-21(16(2)11-15)25-22(26)13-30-14-23(27)29-17(3)24(28)20-9-8-18-5-4-6-19(18)12-20/h7-12,17H,4-6,13-14H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 425.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7429941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).