(E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one

C13H10BrNOS — CID 2212405

IUPAC(E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C13H10BrNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-9,15H/b8-7+
InChIKeyLPYRZULUUNPWME-BQYQJAHWSA-N
MW308.20 g/mol
LogP4.32
Rot. Bonds4

About (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2212405) has the molecular formula C13H10BrNOS and a molecular weight of 308.20 g/mol. Its IUPAC name is (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2212405
Molecular FormulaC13H10BrNOS
Molecular Weight308.20 g/mol
Exact Mass306.97
IUPAC Name(E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C13H10BrNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-9,15H/b8-7+
InChIKeyLPYRZULUUNPWME-BQYQJAHWSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2212405) is (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/Nc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LPYRZULUUNPWME-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H10BrNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-9,15H/b8-7+.
What are the key properties of (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 308.20 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromoanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2212405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).