tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate

C15H18N2O3S — CID 115645322

IUPACtert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)20-14(19)10-21-9-13(18)17-12-6-4-11(8-16)5-7-12/h4-7H,9-10H2,1-3H3,(H,17,18)
InChIKeyHOTCLPPVXDORFP-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate

tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 115645322) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
PubChem CID115645322
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nametert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)20-14(19)10-21-9-13(18)17-12-6-4-11(8-16)5-7-12/h4-7H,9-10H2,1-3H3,(H,17,18)
InChIKeyHOTCLPPVXDORFP-UHFFFAOYSA-N
XLogP2.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812
N-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 29001508
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
CID 10760938
2-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 55761619
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
N-(4-cyanophenyl)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propanamide
CID 115942045
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813201
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate (CID 115645322) is tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate is CC(C)(C)OC(=O)CSCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is HOTCLPPVXDORFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(2,3)20-14(19)10-21-9-13(18)17-12-6-4-11(8-16)5-7-12/h4-7H,9-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate?
tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 306.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 115645322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).