S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate

C18H21NO2S — CID 56692892

IUPACS-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate
SMILESCCC(CC)C(=O)SCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H21NO2S/c1-3-13(4-2)18(21)22-12-17(20)19-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,3-4,12H2,1-2H3,(H,19,20)
InChIKeyKCDFATLECWVHJE-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.47
Rot. Bonds6

About S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate

S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate (PubChem CID 56692892) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate.

Molecular Properties

Compound NameS-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate
PubChem CID56692892
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameS-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate
SMILESCCC(CC)C(=O)SCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H21NO2S/c1-3-13(4-2)18(21)22-12-17(20)19-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,3-4,12H2,1-2H3,(H,19,20)
InChIKeyKCDFATLECWVHJE-UHFFFAOYSA-N
XLogP4.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate?
The IUPAC name of S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate (CID 56692892) is S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate.
What is the SMILES notation for S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate?
The canonical SMILES for S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate is CCC(CC)C(=O)SCC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate?
The InChIKey is KCDFATLECWVHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-13(4-2)18(21)22-12-17(20)19-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,3-4,12H2,1-2H3,(H,19,20).
What are the key properties of S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate?
S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate has a molecular weight of 315.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylbutanethioate is sourced from PubChem (CID 56692892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).