5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one

C23H17BrOS2 — CID 71484784

IUPAC5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(=O)C(Br)C1
InChIInChI=1S/C23H17BrOS2/c1-12-20(14-7-3-5-9-18(14)26-12)16-11-17(24)23(25)22(16)21-13(2)27-19-10-6-4-8-15(19)21/h3-10,17H,11H2,1-2H3
InChIKeyWRRCPXUBNIPBAS-UHFFFAOYSA-N
MW453.43 g/mol
LogP7.38
Rot. Bonds2

About 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one

5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one (PubChem CID 71484784) has the molecular formula C23H17BrOS2 and a molecular weight of 453.43 g/mol. Its IUPAC name is 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one
PubChem CID71484784
Molecular FormulaC23H17BrOS2
Molecular Weight453.43 g/mol
Exact Mass451.99
IUPAC Name5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(=O)C(Br)C1
InChIInChI=1S/C23H17BrOS2/c1-12-20(14-7-3-5-9-18(14)26-12)16-11-17(24)23(25)22(16)21-13(2)27-19-10-6-4-8-15(19)21/h3-10,17H,11H2,1-2H3
InChIKeyWRRCPXUBNIPBAS-UHFFFAOYSA-N
XLogP7.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 11144430
2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclohexen-1-yl]-1-benzothiophene
CID 11143270
5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one
CID 71484654
5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one
CID 71484651
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
3-bromo-2-methylthiochromen-4-one
CID 119090270
2,3-dihydrocyclopenta[b][1]benzothiol-1-one
CID 57349543
4-(2-methyl-1-benzothiophen-3-yl)cyclohexan-1-amine
CID 116987473
10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
CID 10615659
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
2-(2-methyl-1-benzothiophen-3-yl)-4-nitrosopyridine
CID 129041879
2-[2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]indol-1-yl]ethanol
CID 23588707

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one?
The IUPAC name of 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one (CID 71484784) is 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one?
The canonical SMILES for 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one is Cc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(=O)C(Br)C1.
What is the InChIKey of 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one?
The InChIKey is WRRCPXUBNIPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrOS2/c1-12-20(14-7-3-5-9-18(14)26-12)16-11-17(24)23(25)22(16)21-13(2)27-19-10-6-4-8-15(19)21/h3-10,17H,11H2,1-2H3.
What are the key properties of 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one?
5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one has a molecular weight of 453.43 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 71484784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).