methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate

C18H17NO3S — CID 9088297

IUPACmethyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/Sc2ccccc2)c1
InChIInChI=1S/C18H17NO3S/c1-13-8-9-14(18(21)22-2)12-16(13)19-17(20)10-11-23-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,20)/b11-10+
InChIKeyFSUDJVIFWLSXBD-ZHACJKMWSA-N
MW327.41 g/mol
LogP4.03
Rot. Bonds5

About methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate

methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate (PubChem CID 9088297) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
PubChem CID9088297
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namemethyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/Sc2ccccc2)c1
InChIInChI=1S/C18H17NO3S/c1-13-8-9-14(18(21)22-2)12-16(13)19-17(20)10-11-23-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,20)/b11-10+
InChIKeyFSUDJVIFWLSXBD-ZHACJKMWSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
(E)-N-(2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9453588
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 59819864
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
N-(2-methoxyphenyl)-4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzamide
CID 9083670
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628057

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate (CID 9088297) is methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)/C=C/Sc2ccccc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate?
The InChIKey is FSUDJVIFWLSXBD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13-8-9-14(18(21)22-2)12-16(13)19-17(20)10-11-23-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,20)/b11-10+.
What are the key properties of methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate?
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate has a molecular weight of 327.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 9088297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).