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

C14H12BrNOS — CID 2205267

IUPAC(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc(N/C=C/C(=O)c2cccs2)ccc1Br
InChIInChI=1S/C14H12BrNOS/c1-10-9-11(4-5-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-9,16H,1H3/b7-6+
InChIKeyCIUNMKLJCGIGJM-VOTSOKGWSA-N
MW322.23 g/mol
LogP4.63
Rot. Bonds4

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

(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2205267) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2205267
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc(N/C=C/C(=O)c2cccs2)ccc1Br
InChIInChI=1S/C14H12BrNOS/c1-10-9-11(4-5-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-9,16H,1H3/b7-6+
InChIKeyCIUNMKLJCGIGJM-VOTSOKGWSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.63
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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Related Compounds

(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
N-(4-bromo-3-methylphenyl)thiophene-2-carboxamide
CID 743467
3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 765323
methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 14771932
N-(4-bromo-3-methylphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511161
3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
CID 2958094
N'-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 47148033
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
3-(prop-2-enylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 68571848

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2205267) is (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one is Cc1cc(N/C=C/C(=O)c2cccs2)ccc1Br.
What is the InChIKey of (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CIUNMKLJCGIGJM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-10-9-11(4-5-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-9,16H,1H3/b7-6+.
What are the key properties of (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 322.23 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2205267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).