[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C19H21N3O3S — CID 4804141

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C19H21N3O3S/c1-12-8-13(2)21-19(20-12)26-11-18(24)25-10-17(23)22-16-7-6-14-4-3-5-15(14)9-16/h6-9H,3-5,10-11H2,1-2H3,(H,22,23)
InChIKeyAUDXSUSUHRECLL-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.86
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 4804141) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID4804141
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C19H21N3O3S/c1-12-8-13(2)21-19(20-12)26-11-18(24)25-10-17(23)22-16-7-6-14-4-3-5-15(14)9-16/h6-9H,3-5,10-11H2,1-2H3,(H,22,23)
InChIKeyAUDXSUSUHRECLL-UHFFFAOYSA-N
XLogP2.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate 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-(2,3-dihydro-1H-inden-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 38651828
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401043
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18276437
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825640
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9112915
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021085
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
CID 7981079
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668432
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596356

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 4804141) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc3c(c2)CCC3)n1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is AUDXSUSUHRECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-8-13(2)21-19(20-12)26-11-18(24)25-10-17(23)22-16-7-6-14-4-3-5-15(14)9-16/h6-9H,3-5,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 371.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 4804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).