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

C25H16Br2OS2 — CID 67857554

IUPAC1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(C=C(c1cccs1)c1ccccc1Br)C=C(c1cccs1)c1ccccc1Br
InChIInChI=1S/C25H16Br2OS2/c26-22-9-3-1-7-18(22)20(24-11-5-13-29-24)15-17(28)16-21(25-12-6-14-30-25)19-8-2-4-10-23(19)27/h1-16H
InChIKeyMHMPARIFVAUURU-UHFFFAOYSA-N
MW556.34 g/mol
LogP8.47
Rot. Bonds6

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

1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one (PubChem CID 67857554) has the molecular formula C25H16Br2OS2 and a molecular weight of 556.34 g/mol. Its IUPAC name is 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
PubChem CID67857554
Molecular FormulaC25H16Br2OS2
Molecular Weight556.34 g/mol
Exact Mass553.90
IUPAC Name1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(C=C(c1cccs1)c1ccccc1Br)C=C(c1cccs1)c1ccccc1Br
InChIInChI=1S/C25H16Br2OS2/c26-22-9-3-1-7-18(22)20(24-11-5-13-29-24)15-17(28)16-21(25-12-6-14-30-25)19-8-2-4-10-23(19)27/h1-16H
InChIKeyMHMPARIFVAUURU-UHFFFAOYSA-N
XLogP8.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.34
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

(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365255
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
N-[2-[[2-(2-bromoanilino)-2-oxoethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 24681758
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 1258183
Se-(2-bromobenzoyl)selanyl 2-bromobenzenecarboselenoate
CID 14715010
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
The IUPAC name of 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one (CID 67857554) is 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one is O=C(C=C(c1cccs1)c1ccccc1Br)C=C(c1cccs1)c1ccccc1Br.
What is the InChIKey of 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
The InChIKey is MHMPARIFVAUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2OS2/c26-22-9-3-1-7-18(22)20(24-11-5-13-29-24)15-17(28)16-21(25-12-6-14-30-25)19-8-2-4-10-23(19)27/h1-16H.
What are the key properties of 1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
1,5-bis(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one has a molecular weight of 556.34 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(2-bromophenyl)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 67857554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).