(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one

C16H13BrOS — CID 137446500

IUPAC(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(\C=C\C(=O)c1ccsc1)c1ccccc1
InChIInChI=1S/C16H13BrOS/c1-12(17)15(13-5-3-2-4-6-13)7-8-16(18)14-9-10-19-11-14/h2-11H,1H3/b8-7+,15-12-
InChIKeyQKWOCRBSKOZAJE-HFYIQGSQSA-N
MW333.25 g/mol
LogP5.31
Rot. Bonds4

About (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one

(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one (PubChem CID 137446500) has the molecular formula C16H13BrOS and a molecular weight of 333.25 g/mol. Its IUPAC name is (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
PubChem CID137446500
Molecular FormulaC16H13BrOS
Molecular Weight333.25 g/mol
Exact Mass331.99
IUPAC Name(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(\C=C\C(=O)c1ccsc1)c1ccccc1
InChIInChI=1S/C16H13BrOS/c1-12(17)15(13-5-3-2-4-6-13)7-8-16(18)14-9-10-19-11-14/h2-11H,1H3/b8-7+,15-12-
InChIKeyQKWOCRBSKOZAJE-HFYIQGSQSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one
CID 130330797
(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one
CID 130330850
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467
(E)-3-(ethylamino)-1-thiophen-3-ylprop-2-en-1-one
CID 23591192
3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
CID 2764349
3-(2-methoxyquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one
CID 91941475
(E)-3-[1-methyl-5-[(E)-prop-1-enyl]pyrrol-2-yl]-1-thiophen-3-ylprop-2-en-1-one
CID 146349834
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
CID 97462584
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one (CID 137446500) is (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one is C/C(Br)=C(\C=C\C(=O)c1ccsc1)c1ccccc1.
What is the InChIKey of (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one?
The InChIKey is QKWOCRBSKOZAJE-HFYIQGSQSA-N. The full InChI is InChI=1S/C16H13BrOS/c1-12(17)15(13-5-3-2-4-6-13)7-8-16(18)14-9-10-19-11-14/h2-11H,1H3/b8-7+,15-12-.
What are the key properties of (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one?
(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one has a molecular weight of 333.25 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 137446500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).