1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one

C25H16Cl2OS2 — CID 141329084

IUPAC1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(C(=Cc1ccc(Cl)cc1)c1cccs1)C(=Cc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C25H16Cl2OS2/c26-19-9-5-17(6-10-19)15-21(23-3-1-13-29-23)25(28)22(24-4-2-14-30-24)16-18-7-11-20(27)12-8-18/h1-16H
InChIKeyADGGFBRGULXJFJ-UHFFFAOYSA-N
MW467.44 g/mol
LogP8.47
Rot. Bonds6

About 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one

1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one (PubChem CID 141329084) has the molecular formula C25H16Cl2OS2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
PubChem CID141329084
Molecular FormulaC25H16Cl2OS2
Molecular Weight467.44 g/mol
Exact Mass466.00
IUPAC Name1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(C(=Cc1ccc(Cl)cc1)c1cccs1)C(=Cc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C25H16Cl2OS2/c26-19-9-5-17(6-10-19)15-21(23-3-1-13-29-23)25(28)22(24-4-2-14-30-24)16-18-7-11-20(27)12-8-18/h1-16H
InChIKeyADGGFBRGULXJFJ-UHFFFAOYSA-N
XLogP8.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 58.47
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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Related Compounds

(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
N-[3-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]thiophene-2-carboxamide
CID 1315625
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993
(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985018
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid
CID 174850224
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one?
The IUPAC name of 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one (CID 141329084) is 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one is O=C(C(=Cc1ccc(Cl)cc1)c1cccs1)C(=Cc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one?
The InChIKey is ADGGFBRGULXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2OS2/c26-19-9-5-17(6-10-19)15-21(23-3-1-13-29-23)25(28)22(24-4-2-14-30-24)16-18-7-11-20(27)12-8-18/h1-16H.
What are the key properties of 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one?
1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one has a molecular weight of 467.44 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 141329084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).