methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate

C21H21NO4S — CID 54319892

IUPACmethyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)C(=Cc1ccccc1)CSC(C)=O)c1ccccc1
InChIInChI=1S/C21H21NO4S/c1-16(23)27-15-18(13-17-9-5-3-6-10-17)21(25)22(14-20(24)26-2)19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3
InChIKeySQWPCNVKPNICEC-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.56
Rot. Bonds7

About methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate

methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate (PubChem CID 54319892) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate
PubChem CID54319892
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)C(=Cc1ccccc1)CSC(C)=O)c1ccccc1
InChIInChI=1S/C21H21NO4S/c1-16(23)27-15-18(13-17-9-5-3-6-10-17)21(25)22(14-20(24)26-2)19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3
InChIKeySQWPCNVKPNICEC-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-phenylprop-2-enoyl]anilino)acetate?
The IUPAC name of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate (CID 54319892) is methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate.
What is the SMILES notation for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate?
The canonical SMILES for methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate is COC(=O)CN(C(=O)C(=Cc1ccccc1)CSC(C)=O)c1ccccc1.
What is the InChIKey of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate?
The InChIKey is SQWPCNVKPNICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-16(23)27-15-18(13-17-9-5-3-6-10-17)21(25)22(14-20(24)26-2)19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3.
What are the key properties of methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate?
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate has a molecular weight of 383.47 g/mol, XLogP of 3.56, 7 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-phenylprop-2-enoyl]anilino)acetate is sourced from PubChem (CID 54319892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).