2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene

C14H14BrClOS — CID 79975691

IUPAC2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1ccc(OC)cc1Cl
InChIInChI=1S/C14H14BrClOS/c1-3-9-6-7-18-14(9)13(15)11-5-4-10(17-2)8-12(11)16/h4-8,13H,3H2,1-2H3
InChIKeyUHICRIKVHQZAQO-UHFFFAOYSA-N
MW345.69 g/mol
LogP5.46
Rot. Bonds4

About 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene

2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene (PubChem CID 79975691) has the molecular formula C14H14BrClOS and a molecular weight of 345.69 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene
PubChem CID79975691
Molecular FormulaC14H14BrClOS
Molecular Weight345.69 g/mol
Exact Mass343.96
IUPAC Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1ccc(OC)cc1Cl
InChIInChI=1S/C14H14BrClOS/c1-3-9-6-7-18-14(9)13(15)11-5-4-10(17-2)8-12(11)16/h4-8,13H,3H2,1-2H3
InChIKeyUHICRIKVHQZAQO-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene with MolForge

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

Launch Full Analysis

Related Compounds

2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene
CID 79975170
7-[bromo-(3-ethylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79976186
5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 61098604
2-bromo-4-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 107964733
(2-chloro-4,5-dimethoxyphenyl)-(3-ethylthiophen-2-yl)methanamine
CID 79984891
1-(3-bromothiophen-2-yl)-1-(2-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 63796523
2-(2-bromo-5-methoxyphenyl)-1-(3-ethylthiophen-2-yl)ethanamine
CID 115862188
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
(3-ethylthiophen-2-yl)-(6-methoxynaphthalen-2-yl)methanol
CID 79975365
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
CID 104661842

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene?
The IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene (CID 79975691) is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene.
What is the SMILES notation for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene?
The canonical SMILES for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene is CCc1ccsc1C(Br)c1ccc(OC)cc1Cl.
What is the InChIKey of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene?
The InChIKey is UHICRIKVHQZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClOS/c1-3-9-6-7-18-14(9)13(15)11-5-4-10(17-2)8-12(11)16/h4-8,13H,3H2,1-2H3.
What are the key properties of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene?
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene has a molecular weight of 345.69 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene is sourced from PubChem (CID 79975691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).