(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one

C15H14BrNOS — CID 8685209

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C15H14BrNOS/c1-17(2)12-5-3-11(4-6-12)14(18)9-7-13-8-10-15(16)19-13/h3-10H,1-2H3/b9-7+
InChIKeyKTYLBLPAAURYHH-VQHVLOKHSA-N
MW336.25 g/mol
LogP4.47
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 8685209) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID8685209
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C15H14BrNOS/c1-17(2)12-5-3-11(4-6-12)14(18)9-7-13-8-10-15(16)19-13/h3-10H,1-2H3/b9-7+
InChIKeyKTYLBLPAAURYHH-VQHVLOKHSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
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-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 8685209) is (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is KTYLBLPAAURYHH-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-17(2)12-5-3-11(4-6-12)14(18)9-7-13-8-10-15(16)19-13/h3-10H,1-2H3/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 336.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8685209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).