5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

C12H8BrNO3S2 — CID 43474334

IUPAC5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C12H8BrNO3S2/c13-9-4-1-7(18-9)2-5-10(15)14-11-6-3-8(19-11)12(16)17/h1-6H,(H,14,15)(H,16,17)/b5-2+
InChIKeyXBJSFKWRNDSZJE-GORDUTHDSA-N
MW358.24 g/mol
LogP3.92
Rot. Bonds4

About 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474334) has the molecular formula C12H8BrNO3S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
PubChem CID43474334
Molecular FormulaC12H8BrNO3S2
Molecular Weight358.24 g/mol
Exact Mass356.91
IUPAC Name5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C12H8BrNO3S2/c13-9-4-1-7(18-9)2-5-10(15)14-11-6-3-8(19-11)12(16)17/h1-6H,(H,14,15)(H,16,17)/b5-2+
InChIKeyXBJSFKWRNDSZJE-GORDUTHDSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 77043269
5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474374
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508611
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
(E)-3-(5-bromothiophen-2-yl)-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 55715150
3-(5-bromothiophen-2-yl)-N-quinolin-8-ylprop-2-enamide
CID 78778651
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177
(E)-3-(5-bromothiophen-2-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568053

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (CID 43474334) is 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is O=C(/C=C/c1ccc(Br)s1)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is XBJSFKWRNDSZJE-GORDUTHDSA-N. The full InChI is InChI=1S/C12H8BrNO3S2/c13-9-4-1-7(18-9)2-5-10(15)14-11-6-3-8(19-11)12(16)17/h1-6H,(H,14,15)(H,16,17)/b5-2+.
What are the key properties of 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 358.24 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).