2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid

C14H11NO3S — CID 3063368

IUPAC2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
SMILESO=C(C=Cc1cccs1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO3S/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChIKeyGERZVEHIQIUMRH-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.10
Rot. Bonds4

About 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid

2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid (PubChem CID 3063368) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
PubChem CID3063368
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
SMILESO=C(C=Cc1cccs1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO3S/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChIKeyGERZVEHIQIUMRH-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.10
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

(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6234393
(E)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6234930
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
N-(2-methylpropyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 18089963
N-(3-amino-3-oxopropyl)-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 97464350
N-(2-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 699898
(E)-N-(2-propan-2-ylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 874188
N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 868674
(Z)-N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2163432
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 21369273
N-(furan-2-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6234508

Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid?
The IUPAC name of 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid (CID 3063368) is 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid is O=C(C=Cc1cccs1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid?
The InChIKey is GERZVEHIQIUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18).
What are the key properties of 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid?
2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 3063368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).