3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran

C16H15ClOS — CID 65152089

IUPAC3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2csc3ccccc23)c1C
InChIInChI=1S/C16H15ClOS/c1-9-10(2)18-11(3)15(9)16(17)13-8-19-14-7-5-4-6-12(13)14/h4-8,16H,1-3H3
InChIKeyBCMBIZDWBDJRRE-UHFFFAOYSA-N
MW290.81 g/mol
LogP5.75
Rot. Bonds2

About 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran

3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran (PubChem CID 65152089) has the molecular formula C16H15ClOS and a molecular weight of 290.81 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran
PubChem CID65152089
Molecular FormulaC16H15ClOS
Molecular Weight290.81 g/mol
Exact Mass290.05
IUPAC Name3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2csc3ccccc23)c1C
InChIInChI=1S/C16H15ClOS/c1-9-10(2)18-11(3)15(9)16(17)13-8-19-14-7-5-4-6-12(13)14/h4-8,16H,1-3H3
InChIKeyBCMBIZDWBDJRRE-UHFFFAOYSA-N
XLogP5.75
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.81
LogP ≤ 55.75
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

1-(1-benzothiophen-3-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 65151844
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
2-[1-benzothiophen-3-yl(chloro)methyl]-5-ethylfuran
CID 79083766
3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
CID 107099073
2-(1-benzothiophen-3-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanamine
CID 115823714
3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
CID 106855502
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
[2-(1-benzothiophen-3-yl)-1-(2,4,5-trimethylfuran-3-yl)ethyl]hydrazine
CID 105291679
3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran
CID 81429043
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
1-(1-benzothiophen-3-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 43485732
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran (CID 65152089) is 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran is Cc1oc(C)c(C(Cl)c2csc3ccccc23)c1C.
What is the InChIKey of 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran?
The InChIKey is BCMBIZDWBDJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-9-10(2)18-11(3)15(9)16(17)13-8-19-14-7-5-4-6-12(13)14/h4-8,16H,1-3H3.
What are the key properties of 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran?
3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran has a molecular weight of 290.81 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).