methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate

C20H16Cl2O3S — CID 71721659

IUPACmethyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
SMILESC=Cc1cc(OCc2ccc(Cl)cc2Cl)cc2scc(CC(=O)OC)c12
InChIInChI=1S/C20H16Cl2O3S/c1-3-12-6-16(25-10-13-4-5-15(21)8-17(13)22)9-18-20(12)14(11-26-18)7-19(23)24-2/h3-6,8-9,11H,1,7,10H2,2H3
InChIKeyINJXDWACQXXOSI-UHFFFAOYSA-N
MW407.32 g/mol
LogP6.15
Rot. Bonds6

About methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate

methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate (PubChem CID 71721659) has the molecular formula C20H16Cl2O3S and a molecular weight of 407.32 g/mol. Its IUPAC name is methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
PubChem CID71721659
Molecular FormulaC20H16Cl2O3S
Molecular Weight407.32 g/mol
Exact Mass406.02
IUPAC Namemethyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
SMILESC=Cc1cc(OCc2ccc(Cl)cc2Cl)cc2scc(CC(=O)OC)c12
InChIInChI=1S/C20H16Cl2O3S/c1-3-12-6-16(25-10-13-4-5-15(21)8-17(13)22)9-18-20(12)14(11-26-18)7-19(23)24-2/h3-6,8-9,11H,1,7,10H2,2H3
InChIKeyINJXDWACQXXOSI-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 118656147
methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate
CID 20770824
5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
CID 162168859
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
CID 118656141
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46065953
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
CID 1477571
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide
CID 118656102
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]benzamide
CID 51061983
ethyl 2-(4-chloro-6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 2-(6-chloro-4-methoxy-1-benzothiophen-3-yl)acetate
CID 158663223
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate (CID 71721659) is methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate is C=Cc1cc(OCc2ccc(Cl)cc2Cl)cc2scc(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate?
The InChIKey is INJXDWACQXXOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O3S/c1-3-12-6-16(25-10-13-4-5-15(21)8-17(13)22)9-18-20(12)14(11-26-18)7-19(23)24-2/h3-6,8-9,11H,1,7,10H2,2H3.
What are the key properties of methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate?
methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate has a molecular weight of 407.32 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 71721659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).