2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene

C18H17ClO4S — CID 18794411

IUPAC2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene
SMILESCOc1ccc(Oc2c(CCl)sc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C18H17ClO4S/c1-20-11-4-6-12(7-5-11)23-18-13-8-14(21-2)15(22-3)9-16(13)24-17(18)10-19/h4-9H,10H2,1-3H3
InChIKeyQQTYGIQPOQDLES-UHFFFAOYSA-N
MW364.85 g/mol
LogP5.46
Rot. Bonds6

About 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene

2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene (PubChem CID 18794411) has the molecular formula C18H17ClO4S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene.

Molecular Properties

Compound Name2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene
PubChem CID18794411
Molecular FormulaC18H17ClO4S
Molecular Weight364.85 g/mol
Exact Mass364.05
IUPAC Name2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene
SMILESCOc1ccc(Oc2c(CCl)sc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C18H17ClO4S/c1-20-11-4-6-12(7-5-11)23-18-13-8-14(21-2)15(22-3)9-16(13)24-17(18)10-19/h4-9H,10H2,1-3H3
InChIKeyQQTYGIQPOQDLES-UHFFFAOYSA-N
XLogP5.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.85
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-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

[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methanol
CID 18794388
2-(chloromethyl)-6-iodo-3-methoxy-1-benzothiophene
CID 131076549
sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate
CID 86755305
sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
CID 86755304
2-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130969587
3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 69355750
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
1-chloro-3-(chloromethyl)-2-(4-methoxyphenoxy)benzene
CID 114067983
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
1-(chloromethyl)-3-fluoro-2-(4-methoxyphenoxy)benzene
CID 114067984
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
2-chloro-3-(chloromethyl)-5-methoxy-1-benzothiophene
CID 130926294

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene?
The IUPAC name of 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene (CID 18794411) is 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene.
What is the SMILES notation for 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene?
The canonical SMILES for 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene is COc1ccc(Oc2c(CCl)sc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene?
The InChIKey is QQTYGIQPOQDLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4S/c1-20-11-4-6-12(7-5-11)23-18-13-8-14(21-2)15(22-3)9-16(13)24-17(18)10-19/h4-9H,10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene?
2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene has a molecular weight of 364.85 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene is sourced from PubChem (CID 18794411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).