methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate

C21H22FNO4S — CID 18793896

IUPACmethyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)C(CSC(C)=O)Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H22FNO4S/c1-15(24)28-14-17(12-16-8-10-18(22)11-9-16)21(26)23(13-20(25)27-2)19-6-4-3-5-7-19/h3-11,17H,12-14H2,1-2H3
InChIKeyAOPADGGTTQAPRZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.47
Rot. Bonds8

About methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate

methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate (PubChem CID 18793896) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate
PubChem CID18793896
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Namemethyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)C(CSC(C)=O)Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H22FNO4S/c1-15(24)28-14-17(12-16-8-10-18(22)11-9-16)21(26)23(13-20(25)27-2)19-6-4-3-5-7-19/h3-11,17H,12-14H2,1-2H3
InChIKeyAOPADGGTTQAPRZ-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate?
The IUPAC name of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate (CID 18793896) is methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate.
What is the SMILES notation for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate?
The canonical SMILES for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate is COC(=O)CN(C(=O)C(CSC(C)=O)Cc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate?
The InChIKey is AOPADGGTTQAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-15(24)28-14-17(12-16-8-10-18(22)11-9-16)21(26)23(13-20(25)27-2)19-6-4-3-5-7-19/h3-11,17H,12-14H2,1-2H3.
What are the key properties of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate?
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate has a molecular weight of 403.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-(4-fluorophenyl)propanoyl]anilino)acetate is sourced from PubChem (CID 18793896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).