ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate

C14H17NO3S — CID 169458101

IUPACethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
SMILESCCOC(=O)c1cc(C=CCSC(C)=O)ccc1N
InChIInChI=1S/C14H17NO3S/c1-3-18-14(17)12-9-11(6-7-13(12)15)5-4-8-19-10(2)16/h4-7,9H,3,8,15H2,1-2H3
InChIKeyBZCBWTQDLOALNA-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.74
Rot. Bonds5

About ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate

ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate (PubChem CID 169458101) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate.

Molecular Properties

Compound Nameethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
PubChem CID169458101
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Nameethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
SMILESCCOC(=O)c1cc(C=CCSC(C)=O)ccc1N
InChIInChI=1S/C14H17NO3S/c1-3-18-14(17)12-9-11(6-7-13(12)15)5-4-8-19-10(2)16/h4-7,9H,3,8,15H2,1-2H3
InChIKeyBZCBWTQDLOALNA-UHFFFAOYSA-N
XLogP2.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
CID 170479152
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455613

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
The IUPAC name of ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate (CID 169458101) is ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate.
What is the SMILES notation for ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
The canonical SMILES for ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate is CCOC(=O)c1cc(C=CCSC(C)=O)ccc1N.
What is the InChIKey of ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
The InChIKey is BZCBWTQDLOALNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-18-14(17)12-9-11(6-7-13(12)15)5-4-8-19-10(2)16/h4-7,9H,3,8,15H2,1-2H3.
What are the key properties of ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate has a molecular weight of 279.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate is sourced from PubChem (CID 169458101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).