2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate

C18H15ClO4S — CID 7824647

IUPAC2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H15ClO4S/c1-21-12-6-8-13(9-7-12)22-10-11-23-18(20)17-16(19)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3
InChIKeyCLFYJJAAYPTVKV-UHFFFAOYSA-N
MW362.83 g/mol
LogP4.80
Rot. Bonds6

About 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate

2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7824647) has the molecular formula C18H15ClO4S and a molecular weight of 362.83 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7824647
Molecular FormulaC18H15ClO4S
Molecular Weight362.83 g/mol
Exact Mass362.04
IUPAC Name2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H15ClO4S/c1-21-12-6-8-13(9-7-12)22-10-11-23-18(20)17-16(19)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3
InChIKeyCLFYJJAAYPTVKV-UHFFFAOYSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate 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-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
CID 71586185
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2982999
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate (CID 7824647) is 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate is COc1ccc(OCCOC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CLFYJJAAYPTVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4S/c1-21-12-6-8-13(9-7-12)22-10-11-23-18(20)17-16(19)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 362.83 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7824647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).