3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene

C16H19BrO3S — CID 61098951

IUPAC3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene
SMILESCOc1ccc(C(Br)c2cc(C)sc2C)c(OC)c1OC
InChIInChI=1S/C16H19BrO3S/c1-9-8-12(10(2)21-9)14(17)11-6-7-13(18-3)16(20-5)15(11)19-4/h6-8,14H,1-5H3
InChIKeyPSFGZAKWJPEBGJ-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.88
Rot. Bonds5

About 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene

3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene (PubChem CID 61098951) has the molecular formula C16H19BrO3S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene
PubChem CID61098951
Molecular FormulaC16H19BrO3S
Molecular Weight371.30 g/mol
Exact Mass370.02
IUPAC Name3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene
SMILESCOc1ccc(C(Br)c2cc(C)sc2C)c(OC)c1OC
InChIInChI=1S/C16H19BrO3S/c1-9-8-12(10(2)21-9)14(17)11-6-7-13(18-3)16(20-5)15(11)19-4/h6-8,14H,1-5H3
InChIKeyPSFGZAKWJPEBGJ-UHFFFAOYSA-N
XLogP4.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 86931333
2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan
CID 106855607
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methanol
CID 61099992
2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
CID 79999407
(2,4-dimethoxyphenyl)-(2,5-dimethylthiophen-3-yl)methanol
CID 61089487
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
CID 43103753
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methoxyphenol
CID 43743593
2-(3,4-dimethoxyphenyl)-1-(2,5-dimethylthiophen-3-yl)ethanol
CID 61088345
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene (CID 61098951) is 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene is COc1ccc(C(Br)c2cc(C)sc2C)c(OC)c1OC.
What is the InChIKey of 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene?
The InChIKey is PSFGZAKWJPEBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3S/c1-9-8-12(10(2)21-9)14(17)11-6-7-13(18-3)16(20-5)15(11)19-4/h6-8,14H,1-5H3.
What are the key properties of 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene?
3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene has a molecular weight of 371.30 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 61098951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).