(2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate

C17H17NO3S — CID 2382834

IUPAC(2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-14-7-3-1-4-8-14)13-21-17(20)11-12-22-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyHCVAKPQXNAEWAI-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.35
Rot. Bonds7

About (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate

(2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate (PubChem CID 2382834) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
PubChem CID2382834
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-14-7-3-1-4-8-14)13-21-17(20)11-12-22-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyHCVAKPQXNAEWAI-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate (CID 2382834) is (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate?
The InChIKey is HCVAKPQXNAEWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(18-14-7-3-1-4-8-14)13-21-17(20)11-12-22-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19).
What are the key properties of (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate?
(2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).