[2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C18H19NO3S — CID 4788393

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)23-13-18(21)22-12-17(20)19-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyYJVVGRLHLNFEBW-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.95
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 4788393) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID4788393
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)23-13-18(21)22-12-17(20)19-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyYJVVGRLHLNFEBW-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 4788393) is [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is YJVVGRLHLNFEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)23-13-18(21)22-12-17(20)19-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 329.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 4788393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).