[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C20H19F2NO3S — CID 46629694

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCC(OC(=O)CSc1ccc2c(c1)CCC2)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H19F2NO3S/c1-12(20(25)23-19-16(21)6-3-7-17(19)22)26-18(24)11-27-15-9-8-13-4-2-5-14(13)10-15/h3,6-10,12H,2,4-5,11H2,1H3,(H,23,25)
InChIKeyPNPBUPFQAMAWHG-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.12
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 46629694) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID46629694
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCC(OC(=O)CSc1ccc2c(c1)CCC2)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H19F2NO3S/c1-12(20(25)23-19-16(21)6-3-7-17(19)22)26-18(24)11-27-15-9-8-13-4-2-5-14(13)10-15/h3,6-10,12H,2,4-5,11H2,1H3,(H,23,25)
InChIKeyPNPBUPFQAMAWHG-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate 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

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737452
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597294
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597323
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 55375224
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309141
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309167
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309169
N-(2,6-difluorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133160032
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596756
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309142
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596825

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 46629694) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is CC(OC(=O)CSc1ccc2c(c1)CCC2)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is PNPBUPFQAMAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-12(20(25)23-19-16(21)6-3-7-17(19)22)26-18(24)11-27-15-9-8-13-4-2-5-14(13)10-15/h3,6-10,12H,2,4-5,11H2,1H3,(H,23,25).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 391.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 46629694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).