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

C17H15ClOS — CID 63544035

IUPAC2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
SMILESCOc1cccc(CC(Cl)c2cc3ccccc3s2)c1
InChIInChI=1S/C17H15ClOS/c1-19-14-7-4-5-12(9-14)10-15(18)17-11-13-6-2-3-8-16(13)20-17/h2-9,11,15H,10H2,1H3
InChIKeyBQCQIHQTEZWYPM-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.43
Rot. Bonds4

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

2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene (PubChem CID 63544035) has the molecular formula C17H15ClOS and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
PubChem CID63544035
Molecular FormulaC17H15ClOS
Molecular Weight302.83 g/mol
Exact Mass302.05
IUPAC Name2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
SMILESCOc1cccc(CC(Cl)c2cc3ccccc3s2)c1
InChIInChI=1S/C17H15ClOS/c1-19-14-7-4-5-12(9-14)10-15(18)17-11-13-6-2-3-8-16(13)20-17/h2-9,11,15H,10H2,1H3
InChIKeyBQCQIHQTEZWYPM-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

2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81105966
[1-(1-benzothiophen-2-yl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105295339
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63543173
2-[1-chloro-2-(2-chlorophenyl)ethyl]-1-benzothiophene
CID 63519147
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63434554
2-chloro-1-[1-chloro-2-(3-methoxyphenyl)ethyl]-4-methoxybenzene
CID 63434678
3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
CID 80530538
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene
CID 81474199
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
CID 81307279

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene?
The IUPAC name of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene (CID 63544035) is 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene is COc1cccc(CC(Cl)c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene?
The InChIKey is BQCQIHQTEZWYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClOS/c1-19-14-7-4-5-12(9-14)10-15(18)17-11-13-6-2-3-8-16(13)20-17/h2-9,11,15H,10H2,1H3.
What are the key properties of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene?
2-[1-chloro-2-(3-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 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 63544035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).