methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate

C16H15NO3S — CID 31511788

IUPACmethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C/c1sccc1C
InChIInChI=1S/C16H15NO3S/c1-11-9-10-21-14(11)7-8-15(18)17-13-6-4-3-5-12(13)16(19)20-2/h3-10H,1-2H3,(H,17,18)/b8-7+
InChIKeyQIWHJGLUQDZUEI-BQYQJAHWSA-N
MW301.37 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate

methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 31511788) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID31511788
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C/c1sccc1C
InChIInChI=1S/C16H15NO3S/c1-11-9-10-21-14(11)7-8-15(18)17-13-6-4-3-5-12(13)16(19)20-2/h3-10H,1-2H3,(H,17,18)/b8-7+
InChIKeyQIWHJGLUQDZUEI-BQYQJAHWSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.50
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 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
2-methyl-N'-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]benzohydrazide
CID 9220828
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate
CID 142040543
ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 9228303
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
methyl 2-[[(2E)-2-hydroxyiminoacetyl]amino]benzoate
CID 6904179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate (CID 31511788) is methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C=C/c1sccc1C.
What is the InChIKey of methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is QIWHJGLUQDZUEI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-9-10-21-14(11)7-8-15(18)17-13-6-4-3-5-12(13)16(19)20-2/h3-10H,1-2H3,(H,17,18)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 301.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 31511788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).