2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene

C17H15ClO2S — CID 63433711

IUPAC2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1ccc(C(Cl)c2cc3ccccc3s2)c(OC)c1
InChIInChI=1S/C17H15ClO2S/c1-19-12-7-8-13(14(10-12)20-2)17(18)16-9-11-5-3-4-6-15(11)21-16/h3-10,17H,1-2H3
InChIKeyYXVJZTFGWRDPHE-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.25
Rot. Bonds4

About 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene

2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene (PubChem CID 63433711) has the molecular formula C17H15ClO2S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene
PubChem CID63433711
Molecular FormulaC17H15ClO2S
Molecular Weight318.83 g/mol
Exact Mass318.05
IUPAC Name2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1ccc(C(Cl)c2cc3ccccc3s2)c(OC)c1
InChIInChI=1S/C17H15ClO2S/c1-19-12-7-8-13(14(10-12)20-2)17(18)16-9-11-5-3-4-6-15(11)21-16/h3-10,17H,1-2H3
InChIKeyYXVJZTFGWRDPHE-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene 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-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63434554
1-[1-benzothiophen-2-yl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3815031
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
CID 63544035
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene
CID 107477430
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304043
N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
CID 114909985
5-[(2-bromo-4-methoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 80745520
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
1-(1-chloro-2,2-difluoroethyl)-2,4-dimethoxybenzene
CID 103514415

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene (CID 63433711) is 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene is COc1ccc(C(Cl)c2cc3ccccc3s2)c(OC)c1.
What is the InChIKey of 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene?
The InChIKey is YXVJZTFGWRDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2S/c1-19-12-7-8-13(14(10-12)20-2)17(18)16-9-11-5-3-4-6-15(11)21-16/h3-10,17H,1-2H3.
What are the key properties of 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene?
2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene has a molecular weight of 318.83 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).