ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate

C26H26Cl2O6S2 — CID 158663223

IUPACethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1csc2cc(Cl)cc(OC)c12.CCOC(=O)Cc1csc2cc(OC)cc(Cl)c12
InChIInChI=1S/2C13H13ClO3S/c1-3-17-12(15)4-8-7-18-11-6-9(16-2)5-10(14)13(8)11;1-3-17-12(15)4-8-7-18-11-6-9(14)5-10(16-2)13(8)11/h2*5-7H,3-4H2,1-2H3
InChIKeyIDACCYSFBWSUTB-UHFFFAOYSA-N
MW569.53 g/mol
LogP7.34
Rot. Bonds8

About ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate

ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate (PubChem CID 158663223) has the molecular formula C26H26Cl2O6S2 and a molecular weight of 569.53 g/mol. Its IUPAC name is ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate
PubChem CID158663223
Molecular FormulaC26H26Cl2O6S2
Molecular Weight569.53 g/mol
Exact Mass568.05
IUPAC Nameethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1csc2cc(Cl)cc(OC)c12.CCOC(=O)Cc1csc2cc(OC)cc(Cl)c12
InChIInChI=1S/2C13H13ClO3S/c1-3-17-12(15)4-8-7-18-11-6-9(16-2)5-10(14)13(8)11;1-3-17-12(15)4-8-7-18-11-6-9(14)5-10(16-2)13(8)11/h2*5-7H,3-4H2,1-2H3
InChIKeyIDACCYSFBWSUTB-UHFFFAOYSA-N
XLogP7.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate with MolForge

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Related Compounds

ethyl 2-[4-chloro-6-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)oxy]-1-benzothiophen-3-yl]acetate
CID 139369915
ethyl 2-[4-chloro-6-(2,3-dihydrofuro[2,3-b]pyridin-3-yloxy)-1-benzothiophen-3-yl]acetate
CID 139369808
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate
CID 20770824
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
ethyl 2-(4-amino-3-chloro-5-methoxyphenyl)acetate
CID 121224675
4-ethyl-6-methoxy-3-methyl-1-benzothiophene
CID 130985915
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
CID 171005430
ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
CID 159554035
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349
methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
CID 71721659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate (CID 158663223) is ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate is CCOC(=O)Cc1csc2cc(Cl)cc(OC)c12.CCOC(=O)Cc1csc2cc(OC)cc(Cl)c12.
What is the InChIKey of ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate?
The InChIKey is IDACCYSFBWSUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13ClO3S/c1-3-17-12(15)4-8-7-18-11-6-9(16-2)5-10(14)13(8)11;1-3-17-12(15)4-8-7-18-11-6-9(14)5-10(16-2)13(8)11/h2*5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate?
ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate has a molecular weight of 569.53 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 158663223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).