4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid

C15H13NO3S — CID 24698656

IUPAC4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1cccs1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO3S/c17-14(8-7-13-2-1-9-20-13)16-10-11-3-5-12(6-4-11)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/b8-7+
InChIKeyZMFOTCYYARBCQN-BQYQJAHWSA-N
MW287.34 g/mol
LogP2.78
Rot. Bonds5

About 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid

4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 24698656) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
PubChem CID24698656
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1cccs1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO3S/c17-14(8-7-13-2-1-9-20-13)16-10-11-3-5-12(6-4-11)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/b8-7+
InChIKeyZMFOTCYYARBCQN-BQYQJAHWSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
N-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 171136538
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid (CID 24698656) is 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid is O=C(/C=C/c1cccs1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is ZMFOTCYYARBCQN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-14(8-7-13-2-1-9-20-13)16-10-11-3-5-12(6-4-11)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/b8-7+.
What are the key properties of 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid?
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 24698656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).