[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate

C19H25NO4S — CID 166208401

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCS2)cc1
InChIInChI=1S/C19H25NO4S/c1-13(2)11-18(22)20-15-8-6-14(7-9-15)16(21)12-24-19(23)17-5-3-4-10-25-17/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,20,22)
InChIKeyNAIATJPVNZLOAL-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.68
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate (PubChem CID 166208401) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate
PubChem CID166208401
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCS2)cc1
InChIInChI=1S/C19H25NO4S/c1-13(2)11-18(22)20-15-8-6-14(7-9-15)16(21)12-24-19(23)17-5-3-4-10-25-17/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,20,22)
InChIKeyNAIATJPVNZLOAL-UHFFFAOYSA-N
XLogP3.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
CID 8519422
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7988012
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate (CID 166208401) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCS2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate?
The InChIKey is NAIATJPVNZLOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-13(2)11-18(22)20-15-8-6-14(7-9-15)16(21)12-24-19(23)17-5-3-4-10-25-17/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,20,22).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate is sourced from PubChem (CID 166208401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).