3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene

C17H15ClOS — CID 63433316

IUPAC3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
SMILESCOc1ccccc1CC(Cl)c1csc2ccccc12
InChIInChI=1S/C17H15ClOS/c1-19-16-8-4-2-6-12(16)10-15(18)14-11-20-17-9-5-3-7-13(14)17/h2-9,11,15H,10H2,1H3
InChIKeyHGBLFODPSPNWGE-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.43
Rot. Bonds4

About 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene

3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene (PubChem CID 63433316) has the molecular formula C17H15ClOS and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
PubChem CID63433316
Molecular FormulaC17H15ClOS
Molecular Weight302.83 g/mol
Exact Mass302.05
IUPAC Name3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
SMILESCOc1ccccc1CC(Cl)c1csc2ccccc12
InChIInChI=1S/C17H15ClOS/c1-19-16-8-4-2-6-12(16)10-15(18)14-11-20-17-9-5-3-7-13(14)17/h2-9,11,15H,10H2,1H3
InChIKeyHGBLFODPSPNWGE-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63441042
1-bromo-2-[1-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543875
4-chloro-1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63542835
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63542139
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
1-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dimethoxybenzene
CID 63016287
1-benzothiophen-3-yl-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024860
1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol
CID 107469527
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
CID 103396201
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63018528

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
The IUPAC name of 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene (CID 63433316) is 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene is COc1ccccc1CC(Cl)c1csc2ccccc12.
What is the InChIKey of 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
The InChIKey is HGBLFODPSPNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClOS/c1-19-16-8-4-2-6-12(16)10-15(18)14-11-20-17-9-5-3-7-13(14)17/h2-9,11,15H,10H2,1H3.
What are the key properties of 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene?
3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene has a molecular weight of 302.83 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 63433316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).