2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene

C21H21BrOS — CID 123318065

IUPAC2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(Cc2cc(Br)c(OCc3ccccc3)cc2C)s1
InChIInChI=1S/C21H21BrOS/c1-3-18-9-10-19(24-18)12-17-13-20(22)21(11-15(17)2)23-14-16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyMACZSVHSYQGGCK-UHFFFAOYSA-N
MW401.37 g/mol
LogP6.55
Rot. Bonds6

About 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene

2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene (PubChem CID 123318065) has the molecular formula C21H21BrOS and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene
PubChem CID123318065
Molecular FormulaC21H21BrOS
Molecular Weight401.37 g/mol
Exact Mass400.05
IUPAC Name2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(Cc2cc(Br)c(OCc3ccccc3)cc2C)s1
InChIInChI=1S/C21H21BrOS/c1-3-18-9-10-19(24-18)12-17-13-20(22)21(11-15(17)2)23-14-16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyMACZSVHSYQGGCK-UHFFFAOYSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene (CID 123318065) is 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene is CCc1ccc(Cc2cc(Br)c(OCc3ccccc3)cc2C)s1.
What is the InChIKey of 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene?
The InChIKey is MACZSVHSYQGGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrOS/c1-3-18-9-10-19(24-18)12-17-13-20(22)21(11-15(17)2)23-14-16-7-5-4-6-8-16/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene?
2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene has a molecular weight of 401.37 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methyl-4-phenylmethoxyphenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 123318065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).