[5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone

C25H16Br2O2S — CID 102200530

IUPAC[5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone
SMILESCc1ccc(-c2cc(C(=O)c3ccc(Br)cc3)sc2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H16Br2O2S/c1-15-2-4-16(5-3-15)21-14-22(23(28)17-6-10-19(26)11-7-17)30-25(21)24(29)18-8-12-20(27)13-9-18/h2-14H,1H3
InChIKeyFCEFZCMCSDHCJK-UHFFFAOYSA-N
MW540.28 g/mol
LogP7.71
Rot. Bonds5

About [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone

[5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone (PubChem CID 102200530) has the molecular formula C25H16Br2O2S and a molecular weight of 540.28 g/mol. Its IUPAC name is [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone
PubChem CID102200530
Molecular FormulaC25H16Br2O2S
Molecular Weight540.28 g/mol
Exact Mass537.92
IUPAC Name[5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone
SMILESCc1ccc(-c2cc(C(=O)c3ccc(Br)cc3)sc2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H16Br2O2S/c1-15-2-4-16(5-3-15)21-14-22(23(28)17-6-10-19(26)11-7-17)30-25(21)24(29)18-8-12-20(27)13-9-18/h2-14H,1H3
InChIKeyFCEFZCMCSDHCJK-UHFFFAOYSA-N
XLogP7.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.28
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone?
The IUPAC name of [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone (CID 102200530) is [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone is Cc1ccc(-c2cc(C(=O)c3ccc(Br)cc3)sc2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone?
The InChIKey is FCEFZCMCSDHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2O2S/c1-15-2-4-16(5-3-15)21-14-22(23(28)17-6-10-19(26)11-7-17)30-25(21)24(29)18-8-12-20(27)13-9-18/h2-14H,1H3.
What are the key properties of [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone?
[5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone has a molecular weight of 540.28 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 102200530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).