(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid

C14H11NO3S — CID 54868450

IUPAC(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1-c1cccs1
InChIInChI=1S/C14H11NO3S/c16-13(7-8-14(17)18)15-11-5-2-1-4-10(11)12-6-3-9-19-12/h1-9H,(H,15,16)(H,17,18)/b8-7+
InChIKeyDNDHYBYAARXKJQ-BQYQJAHWSA-N
MW273.31 g/mol
LogP2.99
Rot. Bonds4

About (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid

(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid (PubChem CID 54868450) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
PubChem CID54868450
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1-c1cccs1
InChIInChI=1S/C14H11NO3S/c16-13(7-8-14(17)18)15-11-5-2-1-4-10(11)12-6-3-9-19-12/h1-9H,(H,15,16)(H,17,18)/b8-7+
InChIKeyDNDHYBYAARXKJQ-BQYQJAHWSA-N
XLogP2.99
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 ≤ 52.99
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

4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 17412743
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-3-(5-bromothiophen-2-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568053
(E)-3-(3,4-dichlorophenyl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 16577559
(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568121
5-bromo-N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 47131134
(Z)-4-(9H-fluoren-4-ylamino)-4-oxobut-2-enoic acid
CID 5356052
3-bromo-N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 60778239
2-(2-thiophen-2-ylanilino)propanoic acid
CID 66173526
3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid
CID 62966107
2-(1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 51286975

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid (CID 54868450) is (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccccc1-c1cccs1.
What is the InChIKey of (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid?
The InChIKey is DNDHYBYAARXKJQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-13(7-8-14(17)18)15-11-5-2-1-4-10(11)12-6-3-9-19-12/h1-9H,(H,15,16)(H,17,18)/b8-7+.
What are the key properties of (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid?
(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid has a molecular weight of 273.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid is sourced from PubChem (CID 54868450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).