ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate

C24H19BrO4S — CID 69410857

IUPACethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2cc(-c3sc4ccccc4c3C(C)=O)ccc2c1Br
InChIInChI=1S/C24H19BrO4S/c1-3-28-21(27)13-29-19-11-9-15-12-16(8-10-17(15)23(19)25)24-22(14(2)26)18-6-4-5-7-20(18)30-24/h4-12H,3,13H2,1-2H3
InChIKeyHPNCFPPLMHBDRD-UHFFFAOYSA-N
MW483.38 g/mol
LogP6.63
Rot. Bonds6

About ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate

ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate (PubChem CID 69410857) has the molecular formula C24H19BrO4S and a molecular weight of 483.38 g/mol. Its IUPAC name is ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate
PubChem CID69410857
Molecular FormulaC24H19BrO4S
Molecular Weight483.38 g/mol
Exact Mass482.02
IUPAC Nameethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2cc(-c3sc4ccccc4c3C(C)=O)ccc2c1Br
InChIInChI=1S/C24H19BrO4S/c1-3-28-21(27)13-29-19-11-9-15-12-16(8-10-17(15)23(19)25)24-22(14(2)26)18-6-4-5-7-20(18)30-24/h4-12H,3,13H2,1-2H3
InChIKeyHPNCFPPLMHBDRD-UHFFFAOYSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate 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

ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
CID 69411771
2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 69412212
2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
CID 21075901
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
[2-(methylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 40627603
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
CID 22327349
[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
CID 2216115
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate
CID 2973514
ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
CID 42370751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate (CID 69410857) is ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate is CCOC(=O)COc1ccc2cc(-c3sc4ccccc4c3C(C)=O)ccc2c1Br.
What is the InChIKey of ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate?
The InChIKey is HPNCFPPLMHBDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrO4S/c1-3-28-21(27)13-29-19-11-9-15-12-16(8-10-17(15)23(19)25)24-22(14(2)26)18-6-4-5-7-20(18)30-24/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate?
ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate has a molecular weight of 483.38 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetate is sourced from PubChem (CID 69410857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).