5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one

C21H17BrOS — CID 71484654

IUPAC5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3cccc4ccccc34)CC(Br)C2=O)c(C)s1
InChIInChI=1S/C21H17BrOS/c1-12-10-17(13(2)24-12)20-18(11-19(22)21(20)23)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,19H,11H2,1-2H3
InChIKeyJSOLEEYBSWXQIB-UHFFFAOYSA-N
MW397.34 g/mol
LogP6.17
Rot. Bonds2

About 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one

5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one (PubChem CID 71484654) has the molecular formula C21H17BrOS and a molecular weight of 397.34 g/mol. Its IUPAC name is 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one
PubChem CID71484654
Molecular FormulaC21H17BrOS
Molecular Weight397.34 g/mol
Exact Mass396.02
IUPAC Name5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3cccc4ccccc34)CC(Br)C2=O)c(C)s1
InChIInChI=1S/C21H17BrOS/c1-12-10-17(13(2)24-12)20-18(11-19(22)21(20)23)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,19H,11H2,1-2H3
InChIKeyJSOLEEYBSWXQIB-UHFFFAOYSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one
CID 71484651
5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-thiophen-2-ylcyclopent-2-en-1-one
CID 71484785
2,3-bis(2,5-dimethylthiophen-3-yl)-5-phenoxycyclopent-2-en-1-one
CID 71484943
1-methyl-3-naphthalen-1-yl-2-benzothiophene
CID 122577332
3-methylisothiochromen-1-one
CID 14814143
4-(2,5-dimethylthiophen-3-yl)chromen-2-one
CID 58882738
2-(2,5-dimethylthiophen-3-yl)aniline
CID 13413497
2,3-dinaphthalen-1-ylcyclohexa-2,5-diene-1,4-dione
CID 22501380
3-[chloro(naphthalen-1-yl)methyl]-2,5-dimethylthiophene
CID 63431997
2-(2,5-dimethylthiophen-3-yl)-4-methylquinoline
CID 8966475
1-(3-bromo-5-methylphenyl)naphthalene
CID 155180457
CID 175282704
CID 175282704

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one?
The IUPAC name of 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one (CID 71484654) is 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one.
What is the SMILES notation for 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one?
The canonical SMILES for 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one is Cc1cc(C2=C(c3cccc4ccccc34)CC(Br)C2=O)c(C)s1.
What is the InChIKey of 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one?
The InChIKey is JSOLEEYBSWXQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrOS/c1-12-10-17(13(2)24-12)20-18(11-19(22)21(20)23)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,19H,11H2,1-2H3.
What are the key properties of 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one?
5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one has a molecular weight of 397.34 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-naphthalen-1-ylcyclopent-2-en-1-one is sourced from PubChem (CID 71484654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).