methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate

C13H15NO3S — CID 169457859

IUPACmethyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
SMILESCOC(=O)c1cccc(C=CCSC(C)=O)c1N
InChIInChI=1S/C13H15NO3S/c1-9(15)18-8-4-6-10-5-3-7-11(12(10)14)13(16)17-2/h3-7H,8,14H2,1-2H3
InChIKeyCHYRSERIICMGEO-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate

methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate (PubChem CID 169457859) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
PubChem CID169457859
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
SMILESCOC(=O)c1cccc(C=CCSC(C)=O)c1N
InChIInChI=1S/C13H15NO3S/c1-9(15)18-8-4-6-10-5-3-7-11(12(10)14)13(16)17-2/h3-7H,8,14H2,1-2H3
InChIKeyCHYRSERIICMGEO-UHFFFAOYSA-N
XLogP2.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.35
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

methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
methyl 2-amino-3-[(E)-pent-1-enyl]benzoate
CID 141489164
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
S-(3-quinolin-5-ylprop-2-enyl) ethanethioate
CID 169457408

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
The IUPAC name of methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate (CID 169457859) is methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate.
What is the SMILES notation for methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
The canonical SMILES for methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate is COC(=O)c1cccc(C=CCSC(C)=O)c1N.
What is the InChIKey of methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
The InChIKey is CHYRSERIICMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9(15)18-8-4-6-10-5-3-7-11(12(10)14)13(16)17-2/h3-7H,8,14H2,1-2H3.
What are the key properties of methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate?
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate has a molecular weight of 265.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate is sourced from PubChem (CID 169457859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).