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

C12H8BrNO4S — CID 43357230

IUPAC2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)o1)Nc1sccc1C(=O)O
InChIInChI=1S/C12H8BrNO4S/c13-9-3-1-7(18-9)2-4-10(15)14-11-8(12(16)17)5-6-19-11/h1-6H,(H,14,15)(H,16,17)/b4-2+
InChIKeyKUXFNJPFIKCYFB-DUXPYHPUSA-N
MW342.17 g/mol
LogP3.45
Rot. Bonds4

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

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 43357230) has the molecular formula C12H8BrNO4S and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID43357230
Molecular FormulaC12H8BrNO4S
Molecular Weight342.17 g/mol
Exact Mass340.94
IUPAC Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)o1)Nc1sccc1C(=O)O
InChIInChI=1S/C12H8BrNO4S/c13-9-3-1-7(18-9)2-4-10(15)14-11-8(12(16)17)5-6-19-11/h1-6H,(H,14,15)(H,16,17)/b4-2+
InChIKeyKUXFNJPFIKCYFB-DUXPYHPUSA-N
XLogP3.45
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.45
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

2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357284
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357417
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171494
(E)-3-(5-bromofuran-2-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 2666173
3-(5-bromofuran-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 3913025
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
CID 43442729
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171476
4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003492
2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid
CID 77034433
(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6118974

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 43357230) is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is O=C(/C=C/c1ccc(Br)o1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is KUXFNJPFIKCYFB-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H8BrNO4S/c13-9-3-1-7(18-9)2-4-10(15)14-11-8(12(16)17)5-6-19-11/h1-6H,(H,14,15)(H,16,17)/b4-2+.
What are the key properties of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 342.17 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43357230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).