2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene

C21H21BrO3S — CID 86090832

IUPAC2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene
SMILESCOc1cc(-c2sc(-c3ccc(Br)cc3)c(C)c2C)cc(OC)c1OC
InChIInChI=1S/C21H21BrO3S/c1-12-13(2)21(26-20(12)14-6-8-16(22)9-7-14)15-10-17(23-3)19(25-5)18(11-15)24-4/h6-11H,1-5H3
InChIKeyOCOFHMAIYRUILC-UHFFFAOYSA-N
MW433.37 g/mol
LogP6.49
Rot. Bonds5

About 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene

2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene (PubChem CID 86090832) has the molecular formula C21H21BrO3S and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene
PubChem CID86090832
Molecular FormulaC21H21BrO3S
Molecular Weight433.37 g/mol
Exact Mass432.04
IUPAC Name2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene
SMILESCOc1cc(-c2sc(-c3ccc(Br)cc3)c(C)c2C)cc(OC)c1OC
InChIInChI=1S/C21H21BrO3S/c1-12-13(2)21(26-20(12)14-6-8-16(22)9-7-14)15-10-17(23-3)19(25-5)18(11-15)24-4/h6-11H,1-5H3
InChIKeyOCOFHMAIYRUILC-UHFFFAOYSA-N
XLogP6.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene?
The IUPAC name of 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene (CID 86090832) is 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene.
What is the SMILES notation for 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene?
The canonical SMILES for 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene is COc1cc(-c2sc(-c3ccc(Br)cc3)c(C)c2C)cc(OC)c1OC.
What is the InChIKey of 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene?
The InChIKey is OCOFHMAIYRUILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO3S/c1-12-13(2)21(26-20(12)14-6-8-16(22)9-7-14)15-10-17(23-3)19(25-5)18(11-15)24-4/h6-11H,1-5H3.
What are the key properties of 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene?
2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene has a molecular weight of 433.37 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)thiophene is sourced from PubChem (CID 86090832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).