2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate

C14H10NO3S- — CID 2208935

IUPAC2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
SMILESO=C(/C=C/Nc1ccccc1C(=O)[O-])c1cccs1
InChIInChI=1S/C14H11NO3S/c16-12(13-6-3-9-19-13)7-8-15-11-5-2-1-4-10(11)14(17)18/h1-9,15H,(H,17,18)/p-1/b8-7+
InChIKeyNYPOZXYLTBGMGL-BQYQJAHWSA-M
MW272.31 g/mol
LogP1.92
Rot. Bonds5

About 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate

2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate (PubChem CID 2208935) has the molecular formula C14H10NO3S- and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
PubChem CID2208935
Molecular FormulaC14H10NO3S-
Molecular Weight272.31 g/mol
Exact Mass272.04
IUPAC Name2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
SMILESO=C(/C=C/Nc1ccccc1C(=O)[O-])c1cccs1
InChIInChI=1S/C14H11NO3S/c16-12(13-6-3-9-19-13)7-8-15-11-5-2-1-4-10(11)14(17)18/h1-9,15H,(H,17,18)/p-1/b8-7+
InChIKeyNYPOZXYLTBGMGL-BQYQJAHWSA-M
XLogP1.92
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
CID 6023211
(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
3-(prop-2-enylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 68571848
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 40526840
(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267
3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 765323
sodium thiophene-2-carboxylate
CID 23672340

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate?
The IUPAC name of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate (CID 2208935) is 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate.
What is the SMILES notation for 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate?
The canonical SMILES for 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate is O=C(/C=C/Nc1ccccc1C(=O)[O-])c1cccs1.
What is the InChIKey of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate?
The InChIKey is NYPOZXYLTBGMGL-BQYQJAHWSA-M. The full InChI is InChI=1S/C14H11NO3S/c16-12(13-6-3-9-19-13)7-8-15-11-5-2-1-4-10(11)14(17)18/h1-9,15H,(H,17,18)/p-1/b8-7+.
What are the key properties of 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate?
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate has a molecular weight of 272.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2208935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).